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The hyperconjugation effect on the graphene counterparts based on silicon and germanium
Authors:Hassan Chataoui  Hasna Choukri  Mohamed Maatallah  Driss Cherqaoui  Abdellah Jarid
Affiliation:1. Laboratoire de Chimie Moléculaire, Faculté des Sciences Semlalia, Université Cadi Ayyad, Av. My Abdellah, BP 2390, Marrakech, Morocco;2. Montreal, Canada
Abstract:Bending of the A = A (A of the group IVA) double bond neighboring is rationalized by the hyperconjugation phenomenon analysis. The bending is also observed for the high sized linear, cyclic or graphene-like compounds that imply the conjugated double bonds. The electronic delocalization takes place between occupied σ(π) and unoccupied π*(σ*) orbitals especially for compound implying Si and Ge atoms. Leading to rippled structure, this phenomenon affects the silicene and germane thickness sheets and probably would have some consequences on the properties of such compounds when they will be involved in the industries in the future. However we introduce a new parameter to assess the thickness of graphenic structures when the hyperconjugation takes place in the bonding framework. The study has been undertaken at high levels of theory like B3LYP/6-311 + G(3df,2p).
Keywords:DFT  Graphene  Selicene  Germanene  Hyperconjugation  Electronic delocalization  Graphene counterparts  Sheet thickness
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