X-ray emission spectroscopy and density functional study of CO/Fe(100).
J Chem Phys
; 136(3): 034702, 2012 Jan 21.
Article
em En
| MEDLINE
| ID: mdl-22280772
ABSTRACT
We report x-ray emission and absorption spectroscopy studies of the electronic structure of the predissociative α(3) phase of CO bound at hollow sites of Fe(100) as well as of the on-top bound species in the high-coverage α(1) phase. The analysis is supported by density functional calculations of structures and spectra. The bonding of "lying down" CO in the hollow site is well described in terms of π to π∗ charge transfer made possible through bonding interaction also at the oxygen in the minority spin-channel. The on-top CO in the mixed, high-coverage α(1) phase is found to be tilted due to adsorbate-adsorbate interaction, but still with bonding mainly characteristic of "vertical" on-top adsorbed CO similar to other transition-metal surfaces.
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Teoria Quântica
/
Monóxido de Carbono
/
Ferro
Idioma:
En
Ano de publicação:
2012
Tipo de documento:
Article