Loading...
Please wait, while we are loading the content...
Similar Documents
Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)
| Content Provider | Scilit |
|---|---|
| Author | Akramine, O. El Lester, W. A. Krokidis, X. Taft, C. A. Guimaraes, T. C. Pavao, A. C. Zhu, R. |
| Copyright Year | 2003 |
| Description | 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 $Cr_{2}$CO 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. |
| Related Links | http://dspace.imech.ac.cn/bitstream/311007/33727/1/E67.pdf |
| Ending Page | 285 |
| Page Count | 9 |
| Starting Page | 277 |
| ISSN | 00268976 |
| e-ISSN | 13623028 |
| DOI | 10.1080/00268970210162844 |
| Journal | Molecular Physics |
| Issue Number | 1-2 |
| Volume Number | 101 |
| Language | English |
| Publisher | Informa UK Limited |
| Publisher Date | 2003-01-10 |
| Access Restriction | Open |
| Subject Keyword | Atomic, Molecular and Chemical Physics Monte Carlo Orientation Function Quantum Model Surface |
| Content Type | Text |
| Resource Type | Article |
| Subject | Molecular Biology Physical and Theoretical Chemistry Biophysics Condensed Matter Physics |
