• 文献标题:   Theoretical investigation of the weak interaction between graphene and alcohol solvents
  • 文献类型:   Article
  • 作  者:   WANG HN, CHEN SA, LU SF, XIANG Y
  • 作者关键词:  
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614 EI 1873-4448
  • 通讯作者地址:   Beihang Univ
  • 被引频次:   2
  • DOI:   10.1016/j.cplett.2017.03.047
  • 出版年:   2017

▎ 摘  要

The dispersion of graphene in five different alcohol solvents was investigated by evaluating the binding energy between graphene and alcohol molecules using DFT-D method. The calculation showed the most stable binding energy appeared at the distance of similar to 3.5 angstrom between graphene and alcohol molecules and increased linearly as changing the alcohol from methanol to 1-pentanol. The weak interaction was further graphically illustrated using the reduced density gradient method. The theoretical study revealed alcohols with more carbon atoms could be a good starting point for screening suitable solvents for graphene dispersion. (C) 2017 Elsevier B.V. All rights reserved.