The structure of methoxy on Cu(100)

There is widely conflicting evidence concerning the question of whether methoxy on Cu(100) occupies the 4-fold hollow site, the bridge site or a low symmetry intermediate site and also on whether the methoxy O-C axis lies along the surface normal or is tilted. We calculate the total energies for clu...

Full description

Saved in:
Bibliographic Details
Published in:Surface science 1988-09, Vol.203 (1), p.L637-L641
Main Authors: Wander, A., Holland, B.W.
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:There is widely conflicting evidence concerning the question of whether methoxy on Cu(100) occupies the 4-fold hollow site, the bridge site or a low symmetry intermediate site and also on whether the methoxy O-C axis lies along the surface normal or is tilted. We calculate the total energies for clusters representing the system, as a function of displacement in the surface plane between the bridge and 4-fold hollow sites, optimising the distance of the methoxy from the Cu surface at each such displacement. We find the 4-fold hollow to be the stable site. However, the existence of a potential barrier between bridge and 4-fold hollow sites suggests the possibility of a non-equilibrium phase of mixed site occupation. We also find that the energy increases monotonically with tilt angle and conclude that the methoxy is unfilled.
ISSN:0039-6028
1879-2758
DOI:10.1016/0039-6028(88)90183-5