• 文献标题:   Simulating the Conditions for the Formation of Graphene and Graphene Nanowalls by Semiempirical Quantum Chemical Methods
  • 文献类型:   Article
  • 作  者:   ALEKSEEV NI, LUCHININ VV, CHARYKOV NA
  • 作者关键词:   graphene, graphene nanowall, quantum chemistry, semiempirical method
  • 出版物名称:   RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
  • ISSN:   0036-0244 EI 1531-863X
  • 通讯作者地址:   St Petersburg Electrotech Univ LETI
  • 被引频次:   1
  • DOI:   10.1134/S003602441310004X
  • 出版年:   2013

▎ 摘  要

A "substrate-surface graphene island" is simulated by semiempirical quantum chemical methods for different substrates. It is established that such systems with various island sizes correspond to graphene growth on corresponding substrates when CVD is used. Carbon atoms can be incorporated into the island from either the side of the substrate or the side of the CVD reactor exposed to it. It is shown for a wide range of island sizes that the best configuration with respect to the substrate is the structure of a carbon nanowall oriented perpendicular to the substrate. It is emphasized that a transition to this configuration is possible in reality only if CVD is plasma-stimulated when there is a strong near-electrode field near the surface, and the preliminary scission of the carbon carrier material occurs simultaneously in the CVD reactor volume.