Abstract
Density functional theory has been used to study the adsorption of CH3 on Ni(111). CH3 is found to adsorb strongly at all four high symmetry sites of the Ni(111) surface. Calculated adsorption energies of CH3 on the different sites are in the following order: hcp approximate to fcc>bridge>top. The bonding and structures of CH3 on the different sites are analysed in detail. An important factor, namely three-centre bonding between carbon, hydrogen and nickel which contributes to the 'soft' C-H vibrational frequency of CH3 on Ni(111), and may determine the preferred chemisorption site, is stressed. (C) 1999 Elsevier Science B.V. All rights reserved.
| Original language | English |
|---|---|
| Pages (from-to) | 362-376 |
| Number of pages | 15 |
| Journal | Surface Science |
| Volume | 437 |
| Issue number | 3 |
| Publication status | Published - 01 Sept 1999 |
Keywords
- chemisorption
- density functional calculations
- magnetic surfaces
- nickel
- ELECTRONIC-STRUCTURE CALCULATIONS
- TRANSITION-METAL SURFACES
- TOTAL-ENERGY CALCULATIONS
- DISSOCIATIVE CHEMISORPTION
- CYCLOHEXANE ADSORPTION
- GRADIENT CORRECTIONS
- METHANE ACTIVATION
- CHEMISTRY
- DYNAMICS
- PT(111)