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• W2009373596 abstract "Abstract In this work we analyzed the geometry and the chemical interactions for c-C 5 H 8 adsorption on Ge (0 0 1), using density functional theory calculations (DFT). We examined the changes in the atomic interactions using a slab model. We considered two cases, the cyclopentene adsorption on Ge(0 0 1) and on dimer vacancies on the surface. We found an average distance H–Ge, –C–Ge and C–Ge of 1.50, 1.70 and 1.65 A, respectively, on dimer vacancies; and an average C–Ge distance of 2.05 A on Ge–Ge dimer. We also computed the density of states (DOS) and the DOS weighted overlap populations (OPDOS) corresponding to C–C, C–Ge, C–H, and Ge–Ge bonds. During adsorption the main contribution are the C C double bond in both cases, and the next C and the H's belonging to this bonds in the case of adsorption on dimer vacancies. The orbital contribution includes participation of the 2p y and 2p z orbitals corresponding to unsaturated C atoms, 2p z corresponding to side saturated C, and the 4p orbitals of Ge for the adsorption on dimer vacancies; 2s and 2p z orbitals corresponding to double bond C atoms, 4s and 4p z orbitals of Ge for the adsorption on Ge(0 0 1)." @default.
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• W2009373596 date "2010-08-01" @default.
• W2009373596 modified "2023-09-26" @default.
• W2009373596 title "A theoretical study of c-C5H8 adsorption on Ge (001)-2×1 and on dimer vacancies on the surface: Electronic structure and bonding" @default.
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• W2009373596 doi "https://doi.org/10.1016/j.apsusc.2010.03.148" @default.
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