• 文献标题:   Desorption of n-alkanes from graphene: a van der Waals density functional study
  • 文献类型:   Article
  • 作  者:   LONDERO E, KARLSON EK, LANDAHL M, OSTROVSKII D, RYDBERG JD, SCHRODER E
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984
  • 通讯作者地址:   Chalmers
  • 被引频次:   19
  • DOI:   10.1088/0953-8984/24/42/424212
  • 出版年:   2012

▎ 摘  要

A recent study of temperature-programmed desorption (TPD) measurements of small linear alkane molecules (n-alkanes, with formula CNH2N+2) from C(0001) deposited on Pt(111) shows a linear relationship of the desorption energy with increasing n-alkane chain length N. We here present a van der Waals density functional study of the desorption barrier energy of the ten smallest n-alkanes (of carbon chain length N = 1-10) from graphene. We find linear scaling with N, including a non-zero intercept with the energy axis, i.e. an offset at the extrapolation to N = 0. This calculated offset is quantitatively similar to the results of the TPD measurements. From further calculations of the polyethylene polymer we offer a suggestion for the origin of the offset.