Thirty BemOn （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 buil...Thirty BemOn （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.展开更多
基金supported by the National Natural Science Foundation of China(Nos.NSFC-11174117 and NSFC-11374132)
文摘Thirty BemOn （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.
