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First‐principles study of vanadium adsorption and diffusion on the AlN(0001) surface
Author(s) -
RiveraJulio Jagger,
LópezPérez William,
GonzálezHernández Rafael,
EscorciaSalas Gene E.,
SierraOrtega José
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24079
Subject(s) - vanadium , pseudopotential , adsorption , density functional theory , diffusion , relaxation (psychology) , materials science , surface diffusion , atom (system on chip) , surface (topology) , local density approximation , chemistry , condensed matter physics , computational chemistry , thermodynamics , physics , metallurgy , geometry , psychology , social psychology , mathematics , computer science , embedded system
Abstract We have performed spin‐polarized first‐principles calculations to explore the vanadium adsorption and diffusion on the AlN(0001)‐(2 × 2) surface. The calculations were performed using the generalized gradient approximation with ultrasoft pseudopotential within the density functional theory. The surface is modeled using the repeated slabs approach. To study the most favorable reconstruction with vanadium adatom, we considered H 3 , T 4 , and T 1 high‐symmetry sites. We found that the most energetically favorable structure corresponds to the V‐ T 4 reconstruction or the vanadium adatom located at the hcp‐hollow ( T 4 ) site whereas the vanadium adsorption on‐top of a aluminium atom ( T 1 position) is energetically unfavorable. The vanadium diffusion on surface shows an activation energy of 0.262 eV ( T 4 – H 3 ). The resultant reconstruction of the vanadium adsorption on AlN(0001)‐(2 ×2) surface presents a lateral relaxation of some hundredth of Å in the most stable site. The comparison between the density of states of the AlN(0001) clean surface and with vanadium adatom is also examined. © 2012 Wiley Periodicals, Inc.