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Comparative study of Ti and Ni clusters from first principles.
Lee, Byeongchan; Lee, Geun Woo.
Afiliação
  • Lee B; Lawrence Livermore National Laboratory, University of California, Livermore, California 94550, USA.
J Chem Phys ; 127(16): 164316, 2007 Oct 28.
Article em En | MEDLINE | ID: mdl-17979347
ABSTRACT
Icosahedral clusters in Ti and Ni are studied with first-principles density functional calculations. We find significant distortion on the Ti icosahedron caused by the strong interaction between surface atoms on the icosahedron but not between the center atom and surface atoms, whereas no such distortion is observed on Ni clusters. In addition, distortion becomes more severe when atoms are added to the Ti(13) cluster resulting in short bonds. Such distorted icosahedra having short bonds are essential in explaining the structure factor of Ti liquid obtained in experiment.
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Base de dados: MEDLINE Idioma: En Ano de publicação: 2007 Tipo de documento: Article
Buscar no Google
Base de dados: MEDLINE Idioma: En Ano de publicação: 2007 Tipo de documento: Article