Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations
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In current theoretical study, our main focus is to determine which electronic properties of the CdSe may change by S doping using electronic structure calculations. Our results show that the chemical reactivity of CdxSex-nSn (n = 1–11) is lower than that of CdSe. Natural bond orbital (NBO) analysis that we have performed to understand intermolecular interaction of CdxSex-nSn (n = 1–11) reveals that strong bonds could be established between S atoms and Cd in CdxSex-nSn. Analysis of topological parameters has been used to estimate the S-bond strength. The chemical potential of CdxSex-nSn shows that these compounds have lower chemical potential in comparison to CdSe. The localized orbital locator (LOL), electron location function, and analysis of quantum theory of atoms in the molecule (QTAIM) have been used to investigate the nature of the various possible interactions between Cd, Se, and S atoms.
KeywordsNatural bond orbital analysis Chemical reactivity HOMO–LUMO Quantum theory of atoms in molecules CdSe S doping
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Conflict of interest
The authors declare that they have no conflicts of interest.
- 29.Dehestani M, Zeidabadinejad L, Pourestarabadi S (2017) QTAIM investigations of decorated graphyne and boron nitride for Li detection. J Serb Chem Soc 82:289–301Google Scholar
- 31.Mousavi Fard B, Zeidabadi Nejad L, Pourastarabadi S, Dehestani M (2015) Investigation of interaction of vanillin with Alpha, Beta and Gamma-cyclodextrin as drug delivery carriers: brief report, Tehran. Univ Med J 73:132–137Google Scholar
- 32.Zeidabadinejad L, Dehestani M (2015) A theoretical study of the structural, vibrational, and topological properties of charge distribution of the molecular complexes between furan and zeolites. Sci Iran 22:2262–2270Google Scholar
- 35.Bader RF (1990) Atoms in molecules. Wiley Online Library, HobokenGoogle Scholar
- 44.Cremer D, Kraka E (1985) A description of the chemical bond in terms of local properties of electron density and energy. Croat Chem Acta 57:1259–1281Google Scholar