Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1025, Issue -, Pages 67-73Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2013.09.022
Keywords
Geometrical structure; Relative stability; Magnetic property; AunTi cluster
Categories
Funding
- open research fund of key laboratory of advanced scientific Computation, Xihua University [szjj2012-035]
- key scientific research fund of Xihua University [Z1213320]
- Fundamental Research Funds for the Central Universities [SWJTU12CX084]
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The geometrical structures, relative stabilities, and magnetic properties of AunTi (n = 1-9) clusters have been studied by using density functional method PW91. An extensive structural search shows that the Ti atom in low-energy AunTi isomers tends to occupy the most highly coordinated position. The ground state structures of AunTi clusters are different from that of Aun+1 clusters. The relative stabilities of ground state AunTi clusters are analyzed based on the averaged binding energies, second-order difference of energies, and HOMO-LUMO energy gaps. It is found that the substitution of a Ti atom for an Au atom in gold cluster enhances the stability of the host cluster. The AunTi clusters with even n exhibit higher stability over the clusters with odd n. The chemical activity of AunTi clusters is higher for odd n and lower for even n than that of the corresponding Aun+1 clusters. The Au4Ti cluster, which corresponds to a large energy gap, has a large VIP. The magnetism calculations indicate that the magnetic moment of the Ti atom in the ground-state AunTi (n = 3-9) clusters is reduced to 0.75-1.15 mu(B) for odd n and is completely quenched for even n. (C) 2013 Elsevier B.V. All rights reserved.
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