The effect of palladium and platinum doping on the structure, stability and optical properties of germanium clusters: DFT study of PdGen and PtGen (n = 1–20) clusters - Archive ouverte HAL Access content directly
Journal Articles Computational and Theoretical Chemistry Year : 2020

The effect of palladium and platinum doping on the structure, stability and optical properties of germanium clusters: DFT study of PdGen and PtGen (n = 1–20) clusters

Abstract

Structural, electronic and optical properties of germanium clusters doped with palladium and platinum atoms MGen (M = Pd,Pt and n = 1–20) are investigated in the framework of the density-functional theory. From n ≥ 10 or 11, the cage-like structures where the doping atom is totally encapsulated inside a Gen cage are favored. Relative stabilities of different MGen clusters have been analyzed from the average binding energies, second energy differences, HOMO–LUMO gap, and the vertical ionization potential and electronic affinity. Our results show that the clusters of MGen (M = Pd,Pt) with n = 10, 12, 16 and 18 exhibit relative high stability. Optical absorption spectra are predicted to be unable to discriminate the endohedral and exohedral structures.
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hal-02634488 , version 1 (12-03-2021)

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Mustapha Lasmi, Sofiane Mahtout, Franck Rabilloud. The effect of palladium and platinum doping on the structure, stability and optical properties of germanium clusters: DFT study of PdGen and PtGen (n = 1–20) clusters. Computational and Theoretical Chemistry, 2020, 1181, pp.112830. ⟨10.1016/j.comptc.2020.112830⟩. ⟨hal-02634488⟩
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