Transition metal dimer on Au(111) surface: A first principle study
- Dept. of Chemistry, Visva-Bharati, Santiniketan, 731235 (India)
The adsorption behaviour of transition metal dimers M{sub 2} (M= Cu, Ag, Au) on the Au(111) surface have been studied using the density functional theory formalism. The projector augmented wave method under the spin polarized version of generalized gradient approximation scheme was employed to calculate the total energy. The results suggest that all dimers prefer to orient in parallel to the surface plane, where two M atoms are adsorbed on two nearby threefold fcc sites. We have investigated the chemical interaction between M atoms and Au surface through electronic density of state analysis. It is found that on deposition, the electronic density of states (EDOS) of M{sub 2} dimer becomes broader in comparison to their gas phase spectrum.
- OSTI ID:
- 22004097
- Journal Information:
- AIP Conference Proceedings, Vol. 1447, Issue 1; Conference: 56. DAE solid state physics symposium 2011, Kattankulathur, Tamilnadu (India), 19-23 Dec 2011; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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