Determination of Titanium CNDO Parameters and Application in Cluster Calculations of Different Titanium Compounds
作者:
H. Haberlandt,
期刊:
physica status solidi (b)
(WILEY Available online 1986)
卷期:
Volume 137,
issue 2
页码: 581-589
ISSN:0370-1972
年代: 1986
DOI:10.1002/pssb.2221370219
出版商: WILEY‐VCH Verlag
数据来源: WILEY
摘要:
AbstractElectronic properties of the titanium clusters Ti4(Td) and Ti6(Oh) are calculated by means of the semiempirical quantum chemical CNDO method. The parameters are derived by adjusting the cluster electronic properties to the corresponding bulk data. Comparing the titanium cluster results with those of small nickel clusters calculated using Blyholder parameters, the same trends are observed as in comparing the bulk properties of both metals. An application of the titanium parameters to the calculation of the intermetallic compound Ni3Ti gives a further confirmation of their compatibility with the nickel parameters. Using the derived parameters in TiO2cluster calculations leads to a satisfactory description of the electronic properties of this material.
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