TY - JOUR
T1 - The emergence of collective vibrations in cluster models
T2 - Quantum chemical study of the methyl-terminated Si(111) surface
AU - Ferguson, Glen Allen
AU - Raghavachari, Krishnan
PY - 2006
Y1 - 2006
N2 - In this paper we present structures and harmonic vibrational frequencies for the methylated silicon (111) surface from quantum chemical calculations using both cluster models and periodic boundary conditions. The results from both calculations are in very good agreement with experimentally determined frequencies. We demonstrate that relatively small cluster models already show the emergence of collective vibrational modes and provide a general method for the assignment of vibrational frequencies for extended surfaces from cluster models. Finally, we discuss a vibrational mode that results from the coupling between near-surface phonons and the silicon-carbon bending modes.
AB - In this paper we present structures and harmonic vibrational frequencies for the methylated silicon (111) surface from quantum chemical calculations using both cluster models and periodic boundary conditions. The results from both calculations are in very good agreement with experimentally determined frequencies. We demonstrate that relatively small cluster models already show the emergence of collective vibrational modes and provide a general method for the assignment of vibrational frequencies for extended surfaces from cluster models. Finally, we discuss a vibrational mode that results from the coupling between near-surface phonons and the silicon-carbon bending modes.
UR - http://www.scopus.com/inward/record.url?scp=33750179884&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33750179884&partnerID=8YFLogxK
U2 - 10.1063/1.2358354
DO - 10.1063/1.2358354
M3 - Article
AN - SCOPUS:33750179884
SN - 0021-9606
VL - 125
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 15
M1 - 154708
ER -