Abstract
Graphene quantum dots (GQDs) belong to the vast and versatile family of carbon nanomaterials. Their unique position amongst versatile carbon nanoparticles (NPs) originates from the properties of quantum confinement and edge effects. GQDs are similar to conventional semiconductor QDs due to their tunable band gaps and high photoluminescence activity. However, GQDs have superior characteristics due to their excellent biocompatibility, low toxicity, good water dispersibility, large optical absorptivity, high fluorescence activity and photostability. These properties have generated significant interest in GQDs applications in various fields: nanosensor fabrication, drug delivery, photocatalysis, photovoltaics, and photodynamic therapy. Numerous GQD-based nanocomposites/nanohybrides have been synthesized and/or studied computationally. This review focuses on recent computational studies of various GQD-based nanocomposites/nanohybrides and systems which can be related to them.
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Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
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Research funding: None declared.
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Conflict of interest statement: The authors declare no conflicts of interest regarding this article.
References
1. Vatanparast, M, Shariatinia, Z. Computational studies on the doped graphene quantum dots as potential carriers in drug delivery systems for isoniazid drug. Struct Chem 2018;29:1427–48. https://doi.org/10.1007/s11224-018-1129-x.Search in Google Scholar
2. Li, L, Yan, X. Colloidal graphene quantum dots. J Phys Chem Lett 2010;1:2572–6. https://doi.org/10.1021/jz100862f.Search in Google Scholar
3. Tian, P, Tang, L, Teng, KS, Lau, SP. Graphene quantum dots from chemistry to applications. Mater Today Chem 2018;10:221–58. https://doi.org/10.1016/j.mtchem.2018.09.007.Search in Google Scholar
4. Ponomarenko, LA, Schedin, F, Katsnelson, MI, Yang, R, Hill, EW, Novoselov, KS, et al. Chaotic Dirac billiard in graphene quantum dots. Science 2008;320:356–8. https://doi.org/10.1126/science.1154663.Search in Google Scholar PubMed
5. Xu, XY, Ray, R, Gu, YL, Ploehn, HJ, Gearheart, L, Raker, K, et al. Electrophoretic analysis and purification of fluorescent single-walled carbon nanotube fragments. J Am Chem Soc 2004;126:12736–7. https://doi.org/10.1021/ja040082h.Search in Google Scholar PubMed
6. Wang, D, Chen, JF, Dai, L. Recent advances in graphene quantum dots for fluorescence bioimaging from cells through tissues to animals. Part Part Syst Char 2015;5:515–23. https://doi.org/10.1002/ppsc.201400219.Search in Google Scholar
7. Yan, X, Cui, X, Li, B, Li, LS. Large, solution-processable graphene quantum dots as light absorbers for photovoltaics. Nano Lett 2010;10:1869–73. https://doi.org/10.1021/nl101060h.Search in Google Scholar PubMed
8. Neubeck, S, Ponomarenko, LA, Freitag, F, Giesbers, AJM, Zeitler, U, Morozov, SV, et al. From one electron to one hole: quasiparticle counting in graphene quantum dots determined by electrochemical and plasma etching. Small 2010;6:1469–73. https://doi.org/10.1002/smll.201000291.Search in Google Scholar PubMed
9. Lim, SY, Shen, W, Gao, Z. Carbon quantum dots and their applications. Chem Soc Rev 2015;44:362–81. https://doi.org/10.1039/c4cs00269e.Search in Google Scholar PubMed
10. Li, X, Rui, M, Song, J, Shen, Z, Zeng, H. Carbon and graphene quantum dots for optoelectronic and energy devices: a review. Adv Funct Mater 2015;25:4929–47. https://doi.org/10.1002/adfm.201501250.Search in Google Scholar
11. Bacon, M, Bradley, SJ, Nann, T. Graphene quantum dots. Part Part Syst Char 2014;31:415−28. https://doi.org/10.1002/ppsc.201300252.Search in Google Scholar
12. Li, L, Wu, G, Yang, G, Peng, J, Zhao, J, Zhu, JJ. Focusing on luminescent graphene quantum dots: current status and future perspectives. Nanoscale 2013;5:4015−39. https://doi.org/10.1039/c3nr33849e.Search in Google Scholar PubMed
13. Sun, H, Wu, L, Wei, W, Qu, X. Recent advances in graphene quantum dots for sensing. Mater Today 2013;16:433−42. https://doi.org/10.1016/j.mattod.2013.10.020.Search in Google Scholar
14. Qian, ZS, Shan, XY, Chai, LJ, Ma, JJ, Chen, JR, Feng, HA. Universal fluorescence sensing strategy based on biocompatible graphene quantum dots and graphene oxide for the detection of DNA. Nanoscale 2014;6:5671−4. https://doi.org/10.1039/c3nr06583a.Search in Google Scholar PubMed
15. Wang, Y, Zhang, L, Liang, RP, Bai, JM, Qiu, JD. Using graphene quantum dots as photoluminescent probes for protein kinase sensing. Anal Chem 2013;85:9148–55. https://doi.org/10.1021/ac401807b.Search in Google Scholar PubMed
16. Zheng, XT, Than, A, Ananthanaraya, A, Kim, DH, Chen, P. Graphene quantum dots as universal fluorophores and their use in revealing regulated trafficking of insulin receptors in adipocytes. ACS Nano 2013;7:6278–86. https://doi.org/10.1021/nn4023137.Search in Google Scholar PubMed
17. Chen, J, Than, A, Li, N, Ananthanarayanan, A, Zheng, X, Xi, F, et al. Sweet graphene quantum dots for imaging carbohydrate receptors in live cells. Flat Chem 2017;5:25–32. https://doi.org/10.1016/j.flatc.2017.08.006.Search in Google Scholar
18. Shen, J, Zhu, Y, Yang, X, Li, C. Graphene quantum dots: emergent nanolights for bioimaging, sensors, catalysis and photovoltaic devices. Chem Commun 2012;48:3686–99. https://doi.org/10.1039/c2cc00110a.Search in Google Scholar PubMed
19. Yang, W, Zhang, H, Lai, J, Peng, X, Hu, Y, Gu, W, et al. Carbon dots with red-shifted photoluminescence by fluorine doping for optical bio-imaging. Carbon 2018;128:78−85. https://doi.org/10.1016/j.carbon.2017.11.069.Search in Google Scholar
20. Kim, CO, Hwang, SW, Kim, S, Shin, DH, Kang, SS, Kim, JM, et al. High-performance graphene-quantum-dot photodetectors. Sci Rep 2014;4:5603. https://doi.org/10.1038/srep05603.Search in Google Scholar PubMed PubMed Central
21. Tran, VT, Hur, SH, Chung, JS, Choi, WM. Ultraviolet light sensor based on graphene quantum dots/reduced graphene oxide hybrid film. Sensor Actuat A Phys 2015;233:368–73. https://doi.org/10.1016/j.sna.2015.07.038.Search in Google Scholar
22. Zhuang, SD, Chen, Y, Zhang, WC, Chen, Z, Wang, ZL. Humidity sensor and ultraviolet photodetector based on carrier trapping effect and negative photoconductivity in graphene quantum dots. Sci Chin Phys Mech 2018;61:0142111. https://doi.org/10.1007/s11433-017-9089-6.Search in Google Scholar
23. Cui, B, Feng, XT, Zhang, F, Liu, XG, Yang, YZ, Jia, HS, et al. The use of carbon quantum dots as fluorescent materials in white LEDs. N Carbon Mater 2017;32:385−401. https://doi.org/10.1016/s1872-5805(17)60130-6.Search in Google Scholar
24. Sudhagar, P, Herraiz-Cardona, I, Park, H, Song, T, Noh, SH, Gimenez, S, et al. Exploring graphene quantum dots/TiO2 interface in photoelectrochemical reactions: solar to fuel conversion. Electrochim Acta 2016;187:249–55. https://doi.org/10.1016/j.electacta.2015.11.048.Search in Google Scholar
25. Zhu, Z, Ma, J, Wang, Z, Mu, C, Fan, Z, Du, L, et al. Efficiency enhancement of perovskite solar cells through fast electron extraction: the role of graphene quantum dots. J Am Chem Soc 2014;136:3760–3. https://doi.org/10.1021/ja4132246.Search in Google Scholar PubMed
26. Wang, H, Yang, Y, Zhou, X, Li, R, Li, Z. NiCo2S4/tryptophan-functionalized graphene quantum dot nanohybrids for high-performance supercapacitors. New J Chem 2017;41:1110–18. https://doi.org/10.1039/c6nj03443h.Search in Google Scholar
27. Wang, M, Fang, Z, Zhang, K, Fang, J, Qin, F, Zhang, Z, et al. Synergistically enhanced activity of graphene quantum dots/graphene hydrogel composites: a novel all-carbon hybrid electrocatalyst for metal/air batteries. Nanoscale 2016;8:11398–402. https://doi.org/10.1039/c6nr02622b.Search in Google Scholar PubMed
28. Liu, H, Na, W, Liu, Z, Chen, X, Su, X. A novel turn-on fluorescent strategy for sensing ascorbic acid using graphene quantum dots as fluorescent probe. Biosens Bioelectron 2017;92:229–33. https://doi.org/10.1016/j.bios.2017.02.005.Search in Google Scholar PubMed
29. Qian, ZS, Shan, XY, Chai, LJ, Chen, JR, Feng, H. Dual-colored graphene quantum dots-labeled nanoprobes/graphene oxide: functional carbon materials for respective and simultaneous detection of DNA and thrombin. Nanotechnology 2014;25:415501. https://doi.org/10.1088/0957-4484/25/41/415501.Search in Google Scholar PubMed
30. Wang, X, Sun, X, Lao, J, He, H, Cheng, T, Wang, M, et al. Multifunctional graphene quantum dots for simultaneous targeted cellular imaging and drug delivery. Colloids Surf B Biointerfaces 2014;122:638–44. https://doi.org/10.1016/j.colsurfb.2014.07.043.Search in Google Scholar PubMed
31. Xiao, S, Zhou, D, Luan, P, Gu, B, Feng, L, Fan, S, et al. Graphene quantum dots conjugated neuroprotective peptide improve learning and memory capability. Biomaterials 2016;106:98–110. https://doi.org/10.1016/j.biomaterials.2016.08.021.Search in Google Scholar PubMed
32. Chen, L, Yang, G, Wu, P, Cai, C. Real-time fluorescence assay of alkaline phosphatase in living cells using boron-doped graphene quantum dots as fluorophores. Biosens Bioelectron 2017;96:294–9. https://doi.org/10.1016/j.bios.2017.05.022.Search in Google Scholar PubMed
33. Radhakrishnan, S, Samanta, A, Sudeep, PM, Maldonado, KL, Mani, SA, Acharya, G, et al. Metal-free dual modal contrast agents based on fluorographene quantum dots. Part Part Syst Char 2017;34:1600221. https://doi.org/10.1002/ppsc.201600221.Search in Google Scholar
34. Markovic, ZM, Ristic, BZ, Arsikin, KM, Klisic, DG, Harhaji-Trajkovic, LM, Todorovic-Markovic, BM, et al. Graphene quantum dots as autophagy-inducing photodynamic agents. Biomaterials 2012;33:7084–92. https://doi.org/10.1016/j.biomaterials.2012.06.060.Search in Google Scholar PubMed
35. Nurunnabi, M, Khatun, Z, Reeck, GR, Lee, DY, Lee, YK. Photoluminescent graphene nanoparticles for cancer phototherapy and imaging. ACS Appl Mater Interfaces 2014;6:12413–21. https://doi.org/10.1021/am504071z.Search in Google Scholar PubMed
36. Zou, X, Liu, M, Wu, J, Ajayan, PM, Li, J, Liu, B, et al. How nitrogen-doped graphene quantum dots catalyze electroreduction of CO2 to hydrocarbons and oxygenates. ACS Catal 2017;7:6245−50. https://doi.org/10.1021/acscatal.7b01839.Search in Google Scholar
37. Fernando, KAS, Sahu, S, Liu, Y, Lewis, WK, Guliants, EA, Jafariyan, A, et al. Carbon quantum dots and applications in photocatalytic energy conversion. ACS Appl Mater Interfaces 2015;7:8363−76. https://doi.org/10.1021/acsami.5b00448.Search in Google Scholar PubMed
38. Li, Q, Zhang, S, Dai, L, Li, LS. Nitrogen-doped colloidal graphene quantum dots and their size-dependent electrocatalytic activity for the oxygen reduction reaction. J Am Chem Soc 2012;134:18932−5. https://doi.org/10.1021/ja309270h.Search in Google Scholar PubMed
39. Zhuo, S, Shao, M, Lee, ST. Upconversion and downconversion fluorescent graphene quantum dots: ultrasonic preparation and photocatalysis. ACS Nano 2012;6:1059–64. https://doi.org/10.1021/nn2040395.Search in Google Scholar PubMed
40. Ge, J, Minhuan, L, Zhou, B, Liu, W, Guo, L, Wang, H, et al. A graphene quantum dot photodynamic therapy agent with high singlet oxygen generation. Nat Commun 2014;5:4596–603. https://doi.org/10.1038/ncomms5596.Search in Google Scholar PubMed PubMed Central
41. Zhu, S, Zhang, J, Liu, X, Li, B, Wang, X, Tang, S, et al. Graphene quantum dots with controllable surface oxidation, tunable fluorescence and up-conversion emission. RSC Adv 2012;2:2717–20. https://doi.org/10.1039/c2ra20182h.Search in Google Scholar
42. Achadu, OJ, Uddin, I, Nyokong, T. Fluorescence behavior of nanoconjugates of graphene quantum dots and zinc phthalocyanines. J Photochem Photobiol Chem 2016;317:12–25. https://doi.org/10.1016/j.jphotochem.2015.11.006.Search in Google Scholar
43. Gonçalves, LM, Ribeiro, HA, Mendes, AM, deZea Bermudez, V. Dye-sensitized solar cells: a safe bet for the future. Energy Environ Sci 2008;1:655–67. https://doi.org/10.1039/b807236a.Search in Google Scholar
44. Dolphin, D, editor. The porphyrins. New York: Academic; 1978, vols I–VII.Search in Google Scholar
45. Kadish, KM, Smith, KM, Guilard, R, editors. The porphyrin handbook. San Diego, CA: Academic Press; 2000, vols 1–6.Search in Google Scholar
46. Bertini, I, Gray, HB, Lippard, SJ, Valentine, JS. Bioinorganic chemistry. Mill Valley, CA: University Science Book; 1994.Search in Google Scholar
47. Kadish, KM, Smith, KM, Guilard, R, editors. Handbook of porphyrin science with applications to chemistry, physics, materials science, engineering, biology and medicine. Singapore: World Scientific; 2010.10.1142/7376-vol4Search in Google Scholar
48. Li, LL, Diau, EWG. Porphyrin-sensitized solar cells. Chem Soc Rev 2013;42:291–304. https://doi.org/10.1039/c2cs35257e.Search in Google Scholar PubMed
49. Imahori, H, Umeyama, T, Ito, S. Large π-aromatic molecules as potential sensitizers for highly efficient dye-sensitized solar cells. Acc Chem Res 2009;42:1809–18. https://doi.org/10.1021/ar900034t.Search in Google Scholar PubMed
50. Imahori, H, Hayashi, S, Hayashi, H, Oguro, A, Eu, S, Umeyama, T, et al. Effects of porphyrin substituents and adsorption conditions on photovoltaic properties of porphyrin-sensitized TiO2 cells. J Phys Chem C 2009;113:18406–13. https://doi.org/10.1021/jp907288h.Search in Google Scholar
51. Gao, F, Yang, CL, Wang, MS, Ma, XG. Computational studies on the absorption enhancement of nanocomposites of tetraphenylporphyrin and graphene quantum dot as sensitizers in solar cell. J Mater Sci 2018;53:5140–50. https://doi.org/10.1007/s10853-017-1933-5.Search in Google Scholar
52. Li, Y, Shu, H, Niu, X, Wang, J. Electronic and optical properties of edge-functionalized graphene quantum dots and the underlying mechanism. J Phys Chem C 2015;119:24950–7. https://doi.org/10.1021/acs.jpcc.5b05935.Search in Google Scholar
53. Karachevtsev, VA, Stepanian, SG, Karachevtsev, MV, Adamowicz, L. Graphene induced molecular flattening of meso-5,10,15,20-tetraphenyl porphyrin: DFT calculations and molecular dynamics simulations. Comp Theor Chem 2018;1133:1–6. https://doi.org/10.1016/j.comptc.2018.04.009.Search in Google Scholar
54. Georgakilas, V, Tiwari, JN, Kemp, KC, Perman, JA, Bourlinos, AB, Kim, KS, et al. Noncovalent functionalization of graphene and graphene oxide for energy materials, biosensing, catalytic, and biomedical applications. Chem Rev 2016;116:5464–519. https://doi.org/10.1021/acs.chemrev.5b00620.Search in Google Scholar PubMed
55. Zhang, Z, Huang, H, Yang, X, Zang, L. Tailoring electronic properties of graphene by π-π-stacking with aromatic molecules. J Phys Chem Lett 2011;2897−905. https://doi.org/10.1021/jz201273r.Search in Google Scholar
56. Arramel, A, Castellanos-Gomez, B, Wees, J. Band gap opening of graphene by noncovalent π-π interaction with porphyrins. Graphene 2013;2:102–8. https://doi.org/10.4236/graphene.2013.23015.Search in Google Scholar
57. Wang, W, Zhang, Y, Wang, YB. Noncovalent π•••π interaction between graphene and aromatic molecule: structure, energy, and nature. J Chem Phys 2014;140:094302. https://doi.org/10.1063/1.4867071.Search in Google Scholar PubMed
58. Zarudnev, ES, Stepanian, SG, Adamowicz, L, Karachevtsev, VA. Noncovalent interaction of graphene with heterocyclic compounds: benzene, imidazole, tetracene and imidazophenazines. Chem Phys Chem 2016;17:1204–12. https://doi.org/10.1002/cphc.201500839.Search in Google Scholar PubMed
59. Karachevtsev, VA, Stepanian, SG, Glamazda, AY, Karachevtsev, MV, Eremenko, VV, Lytvyn, OS, et al. Noncovalent interaction of single-walled carbon nanotubes with1-pyrenebutanoic acid succinimide ester and glucoseoxidase. J Phys Chem C 2011;115:21072–82. https://doi.org/10.1021/jp207916d.Search in Google Scholar
60. Geng, J, Kong, BS, Yang, SB, Jung, HT. Preparation of graphene relying on porphyrin exfoliation of graphite. Chem Commun 2010;46:5091–3. https://doi.org/10.1039/c001609h.Search in Google Scholar PubMed
61. Zheng, L, Ye, D, Xiong, L. Preparation of cobalt-tetraphenylporphyrin/reduced graphene oxide nanocomposite and its application on hydrogen peroxide biosensor. Anal Chim Acta 2013;768:69–75. https://doi.org/10.1016/j.aca.2013.01.019.Search in Google Scholar PubMed
62. Sakthinathan, S, Kubendhiran, S, Chen, SM, Tamizhdurai, P. Reduced graphene oxide/gold tetraphenyl porphyrin (RGO/Au–TPP) nanocomposite as an ultrasensitive amperometric sensor for environmentally toxic hydrazine. RSC Adv 2016;6:56375–83. https://doi.org/10.1039/c6ra09129f.Search in Google Scholar
63. Xu, YX, Zhao, L, Bai, H, Hong, WJ, Li, C, Shi, GQ. Chemically converted graphene induced molecular flattening of 5,10,15,20-tetrakis (1-methyl-4-pyridinio) porphyrin and its application for optical detection of cadmium(II) ions. J Am Chem Soc 2009;131:13490–7. https://doi.org/10.1021/ja905032g.Search in Google Scholar PubMed
64. Ishida, Y, Masui, D, Shimada, T, Tachibana, H, Inoue, H. The mechanism of the porphyrin spectral shift on inorganic nanosheets: the molecular flattening induced by the strong host−guest interaction due to the “size-matching rule”. J Phys Chem C 2012;116:7879–85. https://doi.org/10.1021/jp300842f.Search in Google Scholar
65. Shawkat, MA, Parida, MR, Alarousu, E, Mohammed, OF. Ultrafast electron injection at the cationic porphyrin–graphene interface assisted by molecular flattening. Chem Commun 2014;50:10452–5. https://doi.org/10.1039/C4CC04985C.Search in Google Scholar PubMed
66. Stepanian, SG, Karachevtsev, MV, Karachevtsev, VA, Adamowicz, L. Interactions of the Watson–Crick nucleic acid base pairs with carbon nanotubes and graphene: DFT and MP2 study. Chem Phys Lett 2014;610–611:186–91. https://doi.org/10.1016/j.cplett.2014.07.035.Search in Google Scholar
67. Hou, HL, Dasler, D, Hauke, F, Hirsch, A. Reductive functionalization of graphenides with nickel(II) porphyrin diazonium compounds. Phys Status Solidi RRL 2017;11:1700306. 1–5. https://doi.org/10.1002/pssr.201700306.Search in Google Scholar
68. Fernández-García, JM, Evans, PJ, Medina Rivero, S, Fernández, I, García-Fresnadillo, D, Perles, J, et al. π-Extended corannulene-based nanographenes: selective formation of negative curvature. J Am Chem Soc 2018;140:17188−96. https://doi.org/10.1021/jacs.8b09992.Search in Google Scholar PubMed
69. Umeyama, T, Hanaoka, T, Yamada, H, Namura, Y, Mizuno, S, Ohara, T, et al. Exclusive occurrence of photoinduced energy transfer and switching of its direction by rectangular π-extension of nanographenes. Chem Sci 2019;10:6642–50. https://doi.org/10.1039/c9sc01538h.Search in Google Scholar PubMed PubMed Central
70. Allen, MJ, Tung, VC, Kaner, RB. Honeycomb carbon: a review of graphene. Chem Rev 2010;110:132–45. https://doi.org/10.1021/cr900070d.Search in Google Scholar PubMed
71. Novoselov, KS, Fal’ko, VI, Colombo, L, Gellert, PR, Schwab, MG, Kim, K. A roadmap for graphene. Nature 2012;490:192–200. https://doi.org/10.1038/nature11458.Search in Google Scholar PubMed
72. Dreyer, DR, Park, S, Bielawski, CW, Ruoff, RS. The chemistry of graphene oxide. Chem Soc Rev 2010;39:228–40. https://doi.org/10.1039/b917103g.Search in Google Scholar PubMed
73. Pei, S, Cheng, HM. The reduction of graphene oxide. Carbon 2012;50:3210–28. https://doi.org/10.1016/j.carbon.2011.11.010.Search in Google Scholar
74. Ball, M, Zhong, Y, Wu, Y, Schenck, C, Ng, F, Steigerwald, M, et al. Contorted polycyclic aromatics. Acc Chem Res 2015;48:267–76. https://doi.org/10.1021/ar500355d.Search in Google Scholar PubMed
75. Wang, XY, Narita, A, Müllen, K. Precision synthesis versus bulk-scale fabrication of graphenes. Nat Rev Chem 2017;2:0100. https://doi.org/10.1038/s41570-017-0100.Search in Google Scholar
76. Mandal, B, Sarkar, S, Sarkar, P. Theoretical studies on understanding the feasibility of porphyrin-sensitized graphene quantum dot solar cell. J Phys Chem C 2015;119:3400−7. https://doi.org/10.1021/jp511375a.Search in Google Scholar
77. Wang, J, Huang, X, Xi, S, Lee, JM, Wang, C, Du, Y, et al. Linkage effect in the heterogenization of cobalt complexes by doped graphene for electrocatalytic CO2 reduction. Angew Chem Int Ed 2019;58:2–10. https://doi.org/10.1002/anie.201906475.Search in Google Scholar PubMed
78. Liu, YM, Hou, H, Zhou, YZ, Zhao, XJ, Tang, C, Tan, YZ, et al. Nanographenes as electron-deficient cores of donor-acceptor systems. Nat Commun 2018;9:1901. https://doi.org/10.1038/s41467-018-04321-6.Search in Google Scholar PubMed PubMed Central
79. Chakravarty, C, Ghosh, P, Mandal, B, Sarkar, P. Understanding the electronic structure of graphene quantum dot-fullerene nanohybrids for photovoltaic applications. Z Phys Chem 2016;230:777–90. https://doi.org/10.1515/zpch-2015-0697.Search in Google Scholar
80. Zarudnev, E, Stepanian, S, Adamowicz, L, Karachevtsev, V. Noncovalent interaction of graphene with heterocyclic compounds: benzene, imidazole, tetracene, and imidazophenazines. Chem Phys Chem 2016;17:1204–12. https://doi.org/10.1002/cphc.201500839.Search in Google Scholar PubMed
81. Umadevi, D, Sastry, GN. Impact of the chirality and curvature of carbon nanostructures on their interaction with aromatics and amino acids. Chem Phys Chem 2013;14:2570–8. https://doi.org/10.1002/cphc.201300089.Search in Google Scholar PubMed
82. Umadevi, D, Sastry, GN. Graphane versus graphene: a computational investigation of the interaction of nucleobases, aminoacids, heterocycles, small molecules (CO2, H2O, NH3, CH4, H2), metal ions and onium ions. Phys Chem Chem Phys 2015;17:30260–9. https://doi.org/10.1039/c5cp05094d.Search in Google Scholar PubMed
83. Tournus, F, Charlier, JC. Ab initio study of benzene adsorption on carbon nanotubes. Phys Rev B 2005;71:165421. https://doi.org/10.1103/physrevb.71.165421.Search in Google Scholar
84. Chakarova-Kack, SD, Schroder, E, Lundqvist, BI, Langreth, DC. Application of van der Waals density functional to an extended system: adsorption of benzene and naphthalene on graphite. Phys Rev Lett 2006;96:146107. https://doi.org/10.1103/physrevlett.96.146107.Search in Google Scholar
85. Rochefort, A, Wuest, JD. Interaction of substituted aromatic compounds with graphene. Langmuir 2009;25:210–15. https://doi.org/10.1021/la802284j.Search in Google Scholar PubMed
86. Wuest, JD, Rochefort, A. Strong adsorption of aminotriazines on graphene. Chem Commun 2010;46:2923–5. https://doi.org/10.1039/b926286e.Search in Google Scholar PubMed
87. AlZahrani, AZ. First-principles study on the structural and electronic properties of graphene upon benzene and naphthalene adsorption. Appl Surf Sci 2010;257:807–10. https://doi.org/10.1016/j.apsusc.2010.07.069.Search in Google Scholar
88. Ershova, OV, Lillestolen, TC, Bichoutskaia, E. Study of polycyclic aromatic hydrocarbons adsorbed on graphene using density functional theory with empirical dispersion correction. Phys Chem Chem Phys 2010;12:6483–91. https://doi.org/10.1039/c000370k.Search in Google Scholar PubMed
89. Krasnenko, V, Kikas, J, Brik, MG. Modification of the structural and electronic properties of graphene by the benzene molecule adsorption. Phys B Condens Matter 2012;407:4557–61. https://doi.org/10.1016/j.physb.2012.08.019.Search in Google Scholar
90. Gordeev, EG, Polynski, MV, Ananikov, VP. Fast and accurate computational modeling of adsorption on graphene: a dispersion interaction challenge. Phys Chem Chem Phys 2013;15:18815–21. https://doi.org/10.1039/c3cp53189a.Search in Google Scholar PubMed
91. Cho, Y, Min, SK, Yun, J, Kim, WY, Tkatchenko, A, Kim, KS. Noncovalent interactions of DNA bases with naphthalene and graphene. J Chem Theor Comput 2013;9:2090–6. https://doi.org/10.1021/ct301097u.Search in Google Scholar PubMed
92. Bailey, S, Visontai, D, Lambert, CJ, Bryce, MR, Frampton, H, Chappell, D. A study of planar anchor groups for graphene-based single-molecule electronics. J Chem Phys 2014;140:054708. https://doi.org/10.1063/1.4861941.Search in Google Scholar PubMed
93. Vincent, MA, Hillier, IH. Accurate prediction of adsorption energies on graphene, using a dispersion-corrected semiempirical method including solvation. J Chem Inf Model 2014;54:2255–60. https://doi.org/10.1021/ci5003729.Search in Google Scholar PubMed
94. Stepanian, SG, Karachevtsev, VA, Glamazda, AY, Dettlaff-Weglikowska, U, Adamowicz, L. Combined Raman scattering and ab initio investigation of the interaction between pyrene and carbon SWNT. Mol Phys 2003;101:2609–14. https://doi.org/10.1080/0026897031000154284.Search in Google Scholar
95. Ji, X, Cui, L, Xu, Y, Liu, J. Building a poly (epoxy propylimidazolium ionic liquid)/graphene hybrid through πcation–π interaction for fabricating high-k polymer composites with low dielectric loss and percolation threshold. Compos Sci Technol 2015;106:25–31. https://doi.org/10.1039/c6tc00209a.Search in Google Scholar
96. Ghosh, A, Rao, KV, George, SJ, Rao, CNR. Noncovalent functionalization, exfoliation, and solubilization of graphene in water by employing a fluorescent coronene carboxylate. Chem Eur J 2010;16:2700–4. https://doi.org/10.1002/chem.200902828.Search in Google Scholar PubMed
97. Yu, L, Gao, H, Zhao, J, Qiu, J, Yu, C. Adsorption of aromatic heterocyclic compounds on pristine and defect graphene: a first-principles study. J Comput Theor Nanosci 2011;8:2492–7. https://doi.org/10.1166/jctn.2011.1985.Search in Google Scholar
98. Huang, B, Qian, Y, Chen, QS. DFT study on the effect of hydrogen-bond formation on the adsorption of aminotriazines on graphene. Chin J Struct Chem 2011;30:1742–1750.Search in Google Scholar
99. Scott, AM, Gorb, L, Burns, EA, Yashkin, SN, Hill, FC, Leszczynski, J. Noncovalent interactions between graphene sheets and in multishell (hyper) fullerenes. J Phys Chem C 2014;118:4774–83. https://doi.org/10.1021/jp4121832.Search in Google Scholar
100. Voloshina, EN, Mollenhauer, D, Chiappisi, L, Paulus, B. Theoretical study on the adsorption of pyridine derivatives on graphene. Chem Phys Lett 2011;510:220–3. https://doi.org/10.1016/j.cplett.2011.05.025.Search in Google Scholar
101. Rastgoo, M, Fathipour, M. Interaction of DNA nucleobases with boron, nitrogen, and sulfur doped graphene nanoribbon for sequencing: an ab initio study. Appl Surf Sci 2019;492:634–43. https://doi.org/10.1016/j.apsusc.2019.06.208.Search in Google Scholar
102. Rastgoo, M, Tabatabaei, SM, Fathipou, M. A first-principles study on DNA sequencing using graphene quantum dot. Eur Phys J B 2018;91:121. https://doi.org/10.1140/epjb/e2018-80666-y.Search in Google Scholar
103. Wang, Z, Zhao, J, Wang, J, Cabrera, CR, Chen, Z. A Co–N4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study. J Mater Chem 2018;6:7547–56. https://doi.org/10.1039/c8ta00875b.Search in Google Scholar
104. Algarra, M, Moreno, V, Lázaro-Martínez, JM, Rodríguez-Castellón, E, Soto, J, Morales, J, et al. Insights into the formation of N doped 3D-graphene quantum dots. Spectroscopic and computational approach. J Colloid Interface Sci 2020;561:678–86. https://doi.org/10.1016/j.jcis.2019.11.044.Search in Google Scholar PubMed
105. Ziogos, OG, Konstantinopoulos, S, Tsetseris, L, Theodorou, DN. Computational studies of nanographene systems: extended discotics, covalently linked “super-molecules,” and functionalized supramolecular assemblies. J Phys Chem C 2018;122:18715–31. https://doi.org/10.1021/acs.jpcc.8b04576.Search in Google Scholar
106. Zhulyaev, NS, Gloriozov, IP, Nechaev, MS, Gam, F, Oprunenko, YF, Saillard, JY. Organometallic chemistry of new carbon materials. Structure and dynamic behavior of group 6 metal tricabonyl complexes of graphene and perforated graphene: a DFT study. New J Chem 2019;43:17991–8002. https://doi.org/10.1039/c9nj02187f.Search in Google Scholar
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Articles in the same Issue
- Frontmatter
- Reviews
- A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3,5-dinitropyridine with piperidine
- Review of research of nanocomposites based on graphene quantum dots
- Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering
- Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR and molecular docking in the treatment of type 2 diabetes
- Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations
- Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry
Articles in the same Issue
- Frontmatter
- Reviews
- A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3,5-dinitropyridine with piperidine
- Review of research of nanocomposites based on graphene quantum dots
- Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering
- Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR and molecular docking in the treatment of type 2 diabetes
- Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations
- Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry