Adsorption and cluster growth of vanadium on TiO2(110) studied by density functional theory

Journal of Physical Chemistry C

Volumn 112, Issue 12, 2008, Pages 4622-4625

  Asaduzzaman, Abu Md ^a,b   Krüger, Peter ^a  

^a CNRS   (France)

^b UNIVERSITY OF LEICESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; VANADIUM; VANADIUM ALLOYS;

CLUSTER GROWTH; FIRST PRINCIPLES STUDIES;

TRANSITION METALS;

EID: 47049099582     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp710323a     Document Type: Article

References (19)

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13. 2) and E(V) are the energies of the clean surface and of a free V atom, respectively. Because for the free V atom the exchange energy is large, spin-polarization has been taken into account in the calculation of E(V). For the adsorbed V atom, however, the energy difference between the spin-polarized and non-spin-polarized state is negligible (∼0.05 eV).
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16. The calculated moments per V atom are 3.3 μB for a single adsorbed V and 0.8 μB for the eight-atom cluster. We do not present the calculated moments in detail here because the used pseudopotential method does not seem to give accurate results for magnetic quantities in this system. Indeed in test calculations for free V clusters we obtained magnetic moments that are substantially larger than those obtained by all-electron methods in the literature.
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