Xiao Yu Kuang

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The structural and electronic properties for the global minimum structures of medium-sized neutral, anionic and cationic Sin(μ) (n = 20-30, μ = 0, -1 and +1) clusters have been studied using an unbiased CALYPSO structure searching method in conjunction with first-principles calculations. A large number of low-lying isomers are optimized at the B3PW91/6-311(More)
Sodium is one of the best examples of a free-electron-like metal and of a certain technological interest. However, an unambiguous determination of the structural evolution of sodium clusters is challenging. Here, we performed an unbiased structure search among neutral and anionic sodium clusters in the medium size range of 10-25 atoms, using the Crystal(More)
A systematic study of bimetallic Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters is performed by using density functional theory at the B3LYP level. The geometric structures, relative stabilities, HOMO-LUMO gaps, natural charges and electronic magnetic moments of these clusters are investigated, and compared with pure gold clusters. The results indicate(More)
The exchange energies of all homonuclear and heteronuclear alkali dimers are calculated based on the surface integral method. These results are generally in good agreement with both ab initio calculations and experimental results where available. It is also shown that the exchange energies could be fitted by an analytical expression of AR(b) exp(-cR). b and(More)
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