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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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