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Ab initio density functional study of MgO (001) surface with topological defects
Author(s) -
Licona R.,
RivasSilva J. F.
Publication year - 2005
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.20578
Subject(s) - pseudopotential , density functional theory , surface (topology) , ab initio , atomic orbital , topology (electrical circuits) , oxide , magnesium , materials science , computational chemistry , chemical physics , chemistry , molecular physics , condensed matter physics , geometry , physics , quantum mechanics , electron , mathematics , organic chemistry , combinatorics , metallurgy
Magnesium oxide (MgO) is a useful material because of its catalytical properties. Moreover, surface defects have been found to play a crucial role in determining the activity and selectivity of catalytic surfaces. We present the results of a theoretical investigation of the electronic structure of the MgO (001) surface with three different topological defects. Our calculations are based on density functional theory (DFT) and the pseudopotential method. Slab geometry and periodic boundary conditions have been included with occupied orbitals expanded in plane waves. We compare the obtained results of the (001) MgO clean surface with those containing topological defects. The density of states DOS is analyzed in each case, as well as the chemical nature of the atoms belonging to the defects. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005