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Modelling of the Adsorption of C 60 on the Au(110) Surface
Author(s) -
Baxter Richard J.,
Rudolf Petra,
Teobaldi Gilberto,
Zerbetto Francesco
Publication year - 2004
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200300936
Subject(s) - adsorption , fullerene , chemistry , surface (topology) , surface charge , chemical physics , materials science , crystallography , mathematics , geometry , organic chemistry
Glued to gold: A simple approach based on i) the “glue” model for gold, ii) an empirical force field for C 60 , and iii) the charge equilibration plus the Born–Mayer potential for their interaction shows that the two experimentally detected structures for C 60 on Au(110) are competitive from 100 K. The model (see picture) further shows the different nature of the Au–Au and Au–C 60 interactions inside the two unit cells, which should make one structure prevail over the other as a function of the experimental conditions.