Citation: LI Kang-Ning, YANG Chuan-Lu, WANG Mei-Shan, MA Xiao-Guang. Geometry, Electronic Properties and Magnetism of Be_mO_n (m+n=3, 4, 5) Clusters[J]. Chinese Journal of Structural Chemistry, ;2015, 34(9): 1451-1457. doi: 10.14102/j.cnki.0254-5861.2011-0732 shu

Geometry, Electronic Properties and Magnetism of Be_mO_n (m+n=3, 4, 5) Clusters

1.
School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

Corresponding author: YANG Chuan-Lu,
Received Date: 2 March 2015
Available Online: 6 June 2015
Fund Project:

Thirty Be_mO_n (m+n=3, 4, 5) stable isomers are obtained with optimization and frequency analysis based on density functional theory and all-electron numerical basis set. The hundreds of initial geometries are built using the "binomial" scheme. The binding energies, the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and the magnetic moments of all stable isomers are calculated and analyzed. It is found that the Be-O bonds play an important role in the stability of the clusters, and the total magnetic moments of the isomers mainly depend on the magnetic moment of O atoms, Be atoms and the arrangement of magnetic moments of all atoms.
- Be_mO_n clusters,
- Be-O bond,
- binding energy,
- magnetism
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