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Density Functional Theory Study of Geometry, Stability and Electronic Properties of BeSin(n=1-12) Clusters
ZHANG Shuai, ZHONG Zhiguo, BAO Daixiao, LI Genquan, LU Cheng
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2013, 30 (5):
766-774.
Geometrical structures, stability, electronic properties, vibrational spectrum and polarizations of BeSin(n=1-12) clusters are investigated with density functional theory (DFT) at B3LYP/6-311G level. It indicates that there are many isomers with extremely close energies near the ground state. The most stable structures of BeSin clusters favor three-dimensional structures as n≥4. At n=1 spin multiplicity of the ground state structure of BeSin cluster is triplet while it is singlet as n≥2. Electronic properties of host clusters change obviously due to encapsulation of Be atom. Doping of Be atom reduce chemical stability of pure Si clusters, n=3, 5, 7 and 9 are magic numbers.
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