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Author Reddy, B. V. ♦ Khanna, S. N.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword MATERIALS SCIENCE ♦ TITANIUM NITRIDES ♦ ELECTRONIC STRUCTURE ♦ PHASE STABILITY ♦ BINDING ENERGY ♦ MOLECULAR ORBITAL METHOD ♦ MOLECULAR CLUSTERS ♦ DENSITY FUNCTIONAL METHOD
Abstract Theoretical electronic structure calculations on small Ti{sub {ital n}}N{sub {ital m}} clusters forming various structures have been carried out using a linear combination of atomic orbitals molecular-orbital approach within the density-functional formalism. The cuboid clusters are found to be most stable, and the binding energy increases with size. The stability is shown to be dominated by geometry and not the composition. The bonding in clusters is shown to be a mix of metallic, covalent, and ionic character. {copyright} {ital 1996 The American Physical Society.}
ISSN 01631829
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-07-01
Publisher Place United States
Journal Physical Review, B: Condensed Matter
Volume Number 54
Issue Number 3


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