8. Computational Investigation of Cationic, Anionic and Neutral Ag2AuN (N = 1–7) Nanoalloy Clusters
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Prabhat Ranjan
Abstract
The study of bimetallic nanoalloy clusters is of immense importance due to their diverse applications in the field of science and engineering. A deep theoretical insight is required to explain the physico-chemical properties of such compounds. Among such nanoalloy clusters, the compound formed between Ag and Au has received a lot of attention because of their marked electronic, catalytic, optical and magnetic properties. Density Functional Theory (DFT) is one of the most successful approaches of quantum mechanics to study the electronic properties of materials. Conceptual DFT-based descriptors have turned to be indispensable tools for analysing and correlating the experimental properties of compounds. In this report, we have investigated the ground state configurations and physico-chemical properties of Ag2AuN λ (N = 1-7, λ = ±1, 0) nanoalloy clusters invoking DFT methodology. Our computed data exhibits interesting odd-even oscillation behaviour. A close agreement between experimental and our computed bond length supports our theoretical analysis.
Abstract
The study of bimetallic nanoalloy clusters is of immense importance due to their diverse applications in the field of science and engineering. A deep theoretical insight is required to explain the physico-chemical properties of such compounds. Among such nanoalloy clusters, the compound formed between Ag and Au has received a lot of attention because of their marked electronic, catalytic, optical and magnetic properties. Density Functional Theory (DFT) is one of the most successful approaches of quantum mechanics to study the electronic properties of materials. Conceptual DFT-based descriptors have turned to be indispensable tools for analysing and correlating the experimental properties of compounds. In this report, we have investigated the ground state configurations and physico-chemical properties of Ag2AuN λ (N = 1-7, λ = ±1, 0) nanoalloy clusters invoking DFT methodology. Our computed data exhibits interesting odd-even oscillation behaviour. A close agreement between experimental and our computed bond length supports our theoretical analysis.
Chapters in this book
- Frontmatter i
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2016) v
- Contents vii
- List of contributing authors xi
- 1. Addressing the challenges of standalone multi-core simulations in molecular dynamics 1
- 2. Optical and magnetic properties of free-standing silicene, germanene and T-graphene system 23
- 3. Theoretical study of the electronic states of newly detected dications. Case of MgS2+ AND SiN2+ 71
- 4. Analytical Solution of Pantograph Equation with Incommensurate Delay 93
- 5. Computational chemistry applied to vibrational spectroscopy: A tool for characterization of nucleic acid bases and some of their 5-substituted derivatives 117
- 6. Mechanism of nucleophilic substitution reactions of 4-(4’-nitro)phenylnitrobenzofurazan ether with aniline in acetonitrile 153
- 7. Computational methods in preformulation study for pharmaceutical solid dosage forms of therapeutic proteins 163
- 8. Computational Investigation of Cationic, Anionic and Neutral Ag2AuN (N = 1–7) Nanoalloy Clusters 173
- 9. Evacuation simulation using Hybrid Space Discretisation and Application to Large Underground Rail Tunnel Station 191
- 10. DFT study of anthocyanidin and anthocyanin pigments for Dye-Sensitized Solar Cells: Electron injecting from the excited states and adsorption onto TiO2 (anatase) surface 205
- 11. Elemental Two-Dimensional Materials Beyond Graphene 219
- Index 229
Chapters in this book
- Frontmatter i
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2016) v
- Contents vii
- List of contributing authors xi
- 1. Addressing the challenges of standalone multi-core simulations in molecular dynamics 1
- 2. Optical and magnetic properties of free-standing silicene, germanene and T-graphene system 23
- 3. Theoretical study of the electronic states of newly detected dications. Case of MgS2+ AND SiN2+ 71
- 4. Analytical Solution of Pantograph Equation with Incommensurate Delay 93
- 5. Computational chemistry applied to vibrational spectroscopy: A tool for characterization of nucleic acid bases and some of their 5-substituted derivatives 117
- 6. Mechanism of nucleophilic substitution reactions of 4-(4’-nitro)phenylnitrobenzofurazan ether with aniline in acetonitrile 153
- 7. Computational methods in preformulation study for pharmaceutical solid dosage forms of therapeutic proteins 163
- 8. Computational Investigation of Cationic, Anionic and Neutral Ag2AuN (N = 1–7) Nanoalloy Clusters 173
- 9. Evacuation simulation using Hybrid Space Discretisation and Application to Large Underground Rail Tunnel Station 191
- 10. DFT study of anthocyanidin and anthocyanin pigments for Dye-Sensitized Solar Cells: Electron injecting from the excited states and adsorption onto TiO2 (anatase) surface 205
- 11. Elemental Two-Dimensional Materials Beyond Graphene 219
- Index 229
