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A density-functional study of small titanium clusters
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DOI：10.1063/1.1319646.png)
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The atomic structures and electronic properties of small Ti-N (N=2-10) clusters have been studied by using the density-functional theory with a local spin density approximation. We find that the inner-shells (3s3p) of the titanium atom plays an important role in the formation of the small clusters. We have obtained the ground state of titanium clusters, Ti-7 is found to be a magic cluster, which is in good agreement with the experimental results. Starting with Ti-8 cluster some features of the electronic structure of the titanium bulk have been developed. The ionization potentials and magnetic moments for these small titanium clusters are also presented. (C) 2000 American Institute of Physics. [S0021- 9606(00)30544-X].
Keyword:
DISSOCIATION-ENERGIES
3D BAND
FE
EVOLUTION
EFFICIENT
MOLECULES
FORMALISM
TI2
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3.1
论文数:
7.2W
被引数:
23.2W
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