DFT Calculations on Group 5 Mixed Metal Tetramers: TaxNbyVz (x + y + z = 4)

Matthew A. Addicoat; Mark A. Buntine; Gregory F. Metha

doi:10.1071/CH04122

RESEARCH ARTICLE

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DFT Calculations on Group 5 Mixed Metal Tetramers: Ta_xNb_yV_z (x + y + z = 4)

Matthew A. Addicoat ^A , Mark A. Buntine ^A and Gregory F. Metha ^A ^B

+ Author Affiliations

- Author Affiliations

^A Department of Chemistry, University of Adelaide, Adelaide SA 5005, Australia.

^B Corresponding author. Email: greg.metha@adelaide.edu.au

Australian Journal of Chemistry 57(12) 1197-1203 https://doi.org/10.1071/CH04122
Submitted: 5 June 2004 Accepted: 13 September 2004 Published: 8 December 2004

Abstract

We report Density Functional Theory (DFT) calculations on mixed-metal tetramers comprised of the Group 5 (Vb) elements V, Nb, and Ta. Our results show that the lowest energy structures for Nb₄ and Ta₄ are regular tetrahedra with T_d symmetry and singlet multiplicity whereas V₄ is a triplet state with C_2v symmetry. The monosubstituted isomers, A₃B, all have C_3v symmetry but several higher energy C_s structures have been found that are approximately 100 kJ mol⁻¹ higher in energy. The disubstituted isomers all posses arachno-butterfly structures; the A₂B₂ types with C_2v symmetry and the A₂BC types with C_s symmetry. However, the relative openness of the arachno structures is found to be specific to the composition of the mixed-metal cluster.

Acknowledgments

The Australian Research Council and the University of Adelaide supported this work. Computing resources provided by the South Australian Centre for Parallel Computing (SACPC) and the South Australian Computational Chemistry Facility (SACCF) are gratefully acknowledged.

References

DFT Calculations on Group 5 Mixed Metal Tetramers: TaxNbyVz (x + y + z = 4)

Abstract

Acknowledgments

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DFT Calculations on Group 5 Mixed Metal Tetramers: Ta_xNb_yV_z (x + y + z = 4)