|
| << previous | next >> |
Journal description
All volumes of the corresponding journal
All issues of the corresponding volume
All articles of the corresponding issues
Details for article 45 of 66 found articles
| Title: |
Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110) |
| Author: |
EL AKRAMINE, O. LESTER, W.A. KROKIDIS, X. TAFT, C.A. GUIMARAES, T.C. PAVAO, A.C. ZHU, R. |
| Appeared in: |
Molecular physics |
| Paging: | Volume 101 (2003) nr. 1-2 pages 277-285 |
| Year: |
2003-01-10 |
| Contents: |
The chemisorption of CO on a Cr (110) surface is investigated using the quantum Monte Carlo method in the diffusion Monte Carlo (DMC) variant and a model Cr2CO cluster. The present results are consistent with the earlier ab initio HF study with this model that showed the tilted/near-parallel orientation as energetically favoured over the perpendicular arrangement. The DMC energy difference between the two orientations is larger (1.9 eV) than that computed in the previous study. The distribution and reorganization of electrons during CO adsorption on the model surface are analysed using the topological electron localization function method that yields electron populations, charge transfer and clear insight on the chemical bonding that occurs with CO adsorption and dissociation on the model surface. |
| Publisher: |
Taylor & Francis |
| Source file: |
Elektronische Wetenschappelijke Tijdschriften |
Details for article 45 of 66 found articles
| << previous | next >> |