Computer Simulations of Benzene Adsorbed on Graphite. 1. 85 K

Computer simulations of the structure and energy of benzene layers adsorbed on graphite at 85 K are presented. Models for the benzene-benzene and the benzene-solid interaction potentials are developed. These give a stable √7 × √7 commensurate film, in agreement with experiment. It is shown that the orientations of these adsorbed molecules are not entirely parallel to the surface as generally assumed. The fraction of nonparallel molecules in the monolayer is small but increases with increasing coverage. The bilayer film is also studied; this film has somewhat less stabilization energy than the bulk crystal, but does not transform into the bulk during the duration of the simulation. Also, the second layer is orientationally less well ordered than the first. Comparisons with available experimental data are made. © 1991, American Chemical Society. All rights reserved.

Authors
Steele W.A.1 , Vernov A. 2
Journal
Number of issue
12
Language
English
Pages
3110-3117
Status
Published
Volume
7
Year
1991
Organizations
  • 1 Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States
  • 2 Department of Physical and Colloid Chemistry, People’s Friendship University, M. Maklaya 6, 117198 Moscow, Russian Federation
Keywords
Benzene - Adsorption; Graphite - Surface Properties; Surface Phenomena - Mathematical Models; Thermodynamic Properties - Computer Simulation; Bilayer Films; Interaction Potentials; Molecular Interactions; Stabilization Energy; Films
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/1066/