Electronic properties of the VO2(0 1 1) surface: density functional cluster calculations

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DOIResolve DOI: http://doi.org/10.1016/S0039-6028(01)01336-X
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TypeArticle
Journal titleSurface Science
Volume491
Issue1-2
Pages7787; # of pages: 11
SubjectCatalysis; Density functional calculations; Vanadium oxide
AbstractThis paper reviews electronic properties of the VO2(0 1 1) surface. In particular it discusses the nature of surface V-O bonding. In addition, the electronic states of the structurally different surface oxygen sites are described and correlated with their catalytic properties. The calculations are performed by means of the ab initio DFT method. The vanadium dioxide surface is modeled using clusters of different sizes. Results of the study confirm the bonding in vanadium dioxide as a mixture of ionic and covalent character. Further, nucleophilic properties of structurally non-equivalent surface oxygen sites are found to increase with their coordination number. It is shown that in order to describe 5- and 6- fold vanadium centers correctly clusters containing two physical layers are required as models.
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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12327618
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Record identifierd1f2c024-acdd-478c-aff2-5abd6c076168
Record created2009-09-10
Record modified2016-05-09
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