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
Based on the density functional theory with generalized gradient approximation, the stable geometrical structures of one or more CO molecules adsorbed on the Al6Si cluster are investigated and the corresponding adsorp...Based on the density functional theory with generalized gradient approximation, the stable geometrical structures of one or more CO molecules adsorbed on the Al6Si cluster are investigated and the corresponding adsorption energies are also calculated. It is found that the cluster Al6Si can adsorb six CO molecules. The thermal stability of the（CO）6@Al6Si complexes is examined using the atom centered density matrix propagation molecular dynamics calculations at 373 K. The results show that two isomers of Al6Si cluster can solidly adsorb six CO molecules, and the other isomer adsorbs four ones. Therefore, the Al6Si cluster is a promising candidate for eliminating CO effectively.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.
基金supported by the National Natural Science Foundation of China(Nos.NSFC-11574125 and NSFC-11374132)the Taishan Scholar Project of Shandong Province(ts201511055)
文摘Based on the density functional theory with generalized gradient approximation, the stable geometrical structures of one or more CO molecules adsorbed on the Al6Si cluster are investigated and the corresponding adsorption energies are also calculated. It is found that the cluster Al6Si can adsorb six CO molecules. The thermal stability of the（CO）6@Al6Si complexes is examined using the atom centered density matrix propagation molecular dynamics calculations at 373 K. The results show that two isomers of Al6Si cluster can solidly adsorb six CO molecules, and the other isomer adsorbs four ones. Therefore, the Al6Si cluster is a promising candidate for eliminating CO effectively.
