• 文献标题:   The hyperconjugation effect on the graphene counterparts based on silicon and germanium
  • 文献类型:   Article
  • 作  者:   CHATAOUI H, CHOUKRI H, MAATALLAH M, CHERQAOUI D, JARID A
  • 作者关键词:   dft, graphene, selicene, germanene, hyperconjugation, electronic delocalization, graphene counterpart, sheet thicknes
  • 出版物名称:   CURRENT APPLIED PHYSICS
  • ISSN:   1567-1739 EI 1878-1675
  • 通讯作者地址:   Univ Cadi Ayyad
  • 被引频次:   2
  • DOI:   10.1016/j.cap.2017.06.015
  • 出版年:   2017

▎ 摘  要

Bending of the A = A (A of the group IVA) double bond neighboring is rationalized by the hyper conjugation 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 sigma(pi) and unoccupied pi*(sigma*) 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). (C) 2017 Elsevier B.V. All rights reserved.