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- W2017262017 endingPage "73" @default.
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- W2017262017 abstract "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 μB for odd n and is completely quenched for even n." @default.
- W2017262017 created "2016-06-24" @default.
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- W2017262017 date "2013-12-01" @default.
- W2017262017 modified "2023-09-26" @default.
- W2017262017 title "Geometries, stabilities, and magnetic properties of AunTi (n=1–9) clusters: A density functional study" @default.
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- W2017262017 doi "https://doi.org/10.1016/j.comptc.2013.09.022" @default.
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