• 文献标题:   Adsorption of methanol molecule on graphene: Experimental results and first-principles calculations
  • 文献类型:   Article
  • 作  者:   ZHAO XW, TIAN YL, YUE WW, CHEN MN, HU GC, REN JF, YUAN XB
  • 作者关键词:   molecule adsorption, graphene, firstprinciples calculation
  • 出版物名称:   INTERNATIONAL JOURNAL OF MODERN PHYSICS B
  • ISSN:   0217-9792 EI 1793-6578
  • 通讯作者地址:   Shandong Normal Univ
  • 被引频次:   3
  • DOI:   10.1142/S0217979218501023
  • 出版年:   2018

▎ 摘  要

Adsorption properties of methanol molecule on graphene surface are studied both theoretically and experimentally. The adsorption geometrical structures, adsorption energies, band structures, density of states and the effective masses are obtained by means of first-principles calculations. It is found that the electronic characteristics and conductivity of graphene are sensitive to the methanol molecule adsorption. After adsorption of methanol molecule, bandgap appears. With the increasing of the adsorption distance, the bandgap, adsorption energy and effective mass of the adsorption system decreased, hence the resistivity of the system decreases gradually, these results are consistent with the experimental results. All these calculations and experiments indicate that the graphene-based sensors have a wide range of applications in detecting particular molecules.