Understanding formation of the InPd3 polymorphs: a DFT study
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Nilanjan Roy
Abstract
The intriguing experimental results regarding the synthesis and structure types adopted by binary InPd3 have been fundamentally addressed using first-principles density functional theory calculations. Longer annealing time at higher temperature leads to stronger and more optimized heteroatomic In–Pd contacts that result in the extended ordering between them and leading to the ZrAl3 structure type. This is followed by another ordered derivative of the TiAl3-type and the metastable disordered AuCu-type when the annealing time and temperature were reduced. The thermodynamic stability order of these three polymorphs of InPd3, i.e. ZrAl3-type > TiAl3-type > AuCu-type is understood from the correlation between formation enthalpies, Madelung energies, and electronic structure and chemical bonding analysis.
Acknowledgments
I cordially acknowledge Prof. Partha Pratim Jana (Department of Chemistry; IIT Kharagpur, WB, India) and all the PPJ group alumni and current members (special mention: Mr. Sandip Kumar Kuila and Dr. Samiran Misra) for enormous support during the Ph.D. days and beyond. I sincerely acknowledge CSIR for my Ph.D. research fellowship (2017–2022). My sincere thanks to Ms. Sangita Neogi for the language polishing during preparation of the manuscript.
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Author contributions: I have accepted responsibility for the entire content of this submitted manuscript.
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Research funding: None declared.
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Conflict of interest statement: I declare that I have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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Articles in the same Issue
- Frontmatter
- In this issue
- Research Articles
- Cobalt(II) and nickel(II) complexes based on 2,5-di(pyridine-4-yl)thiazolo[5,4-d]thiazole and dicarboxylate ligands: synthesis, structures and properties
- Crystal structure of the oxidotechnetate(V) complex Na2[(TcVO)(OTf)5] · 2(TfOH) with TfOH = trifluoromethanesulfonic acid
- Design, synthesis, and in-silico study of new letrozole derivatives as prospective anticancer and antioxidant agents
- Understanding formation of the InPd3 polymorphs: a DFT study
- Aminosilyl-substituted cyclopentadienyl complexes of alkali metals
- Constitution of the fully supported gold(I)alkynyl (dmpme)·bis[gold(I)ethynyldimethylsilyl]methane in solution
- About the pseudo-ternary alkali metal-thallium(I) dicyanamide systems
- Tb2Co(B2O5)2 and Tb2Cu(B2O5)2 – two new borates with gadolinite-type structures
- SrMg2Ga2 with ThCr2Si2-type structure
- Note
- Synthesis and characterization of diphenyl(pentachlorophenyl)phosphanegold(I) chloride
Articles in the same Issue
- Frontmatter
- In this issue
- Research Articles
- Cobalt(II) and nickel(II) complexes based on 2,5-di(pyridine-4-yl)thiazolo[5,4-d]thiazole and dicarboxylate ligands: synthesis, structures and properties
- Crystal structure of the oxidotechnetate(V) complex Na2[(TcVO)(OTf)5] · 2(TfOH) with TfOH = trifluoromethanesulfonic acid
- Design, synthesis, and in-silico study of new letrozole derivatives as prospective anticancer and antioxidant agents
- Understanding formation of the InPd3 polymorphs: a DFT study
- Aminosilyl-substituted cyclopentadienyl complexes of alkali metals
- Constitution of the fully supported gold(I)alkynyl (dmpme)·bis[gold(I)ethynyldimethylsilyl]methane in solution
- About the pseudo-ternary alkali metal-thallium(I) dicyanamide systems
- Tb2Co(B2O5)2 and Tb2Cu(B2O5)2 – two new borates with gadolinite-type structures
- SrMg2Ga2 with ThCr2Si2-type structure
- Note
- Synthesis and characterization of diphenyl(pentachlorophenyl)phosphanegold(I) chloride
