The structural, electronic, and magnetic properties of ConO （n = 2- 10） clusters have been systematically investigated within the framework of the generalized gradient approximation density functional theory. The re...The structural, electronic, and magnetic properties of ConO （n = 2- 10） clusters have been systematically investigated within the framework of the generalized gradient approximation density functional theory. The results indicate that the O atom occupies the surface-capped position on ConO （n = 2-10） clusters. The stabilities of the host clusters are improved by adding one O atom. Maximum peaks of the second-order difference energy of the ground-state ConO clusters are found at n = 3, 6 and 8, indicating higher stability than their neighboring clusters. Compared with corresponding pure Con clusters, the O-doped cobalt clusters have larger gaps between the HOMO and LUMO energy levels, indicating their higher chemical stabilities. In addition, the doping of O atom exhibits different influence on the magnetism of the clusters. This is also further investigated by the local magnetic moment, deformation charge density and partial local density of states analysis.展开更多
The geometric structures, electronic properties, total and binding energies, harmonic frequencies, the highest occupied molecular orbital to the lowest unoccupied molecular orbital energy gaps, and the vertical ioniza...The geometric structures, electronic properties, total and binding energies, harmonic frequencies, the highest occupied molecular orbital to the lowest unoccupied molecular orbital energy gaps, and the vertical ionization potential energies of small LimBn （m＋ n = 12） clusters were investigated by the density functional theory B3LYP with a 6-31 I＋G （2d, 2p） basis set. All the calculations were performed using the Gaussian09 program. For the study of the LimBn clusters, the global minimum of the B 12 cluster was chosen as the starting point and the boron atoms were gradually replaced by Li atoms. The results showed that as the number of Li atoms increased, the stability of the LimBn cluster decreased and the physical and chemical properties became more active. In addition, on average there was a large charge transfer from the Li atoms to the B atoms.展开更多
基金supported by the National Natural Science Foundation of China(No.21301112)the Ph.D.Program Foundation of Ministry of China(No.20131404120001)
文摘The structural, electronic, and magnetic properties of ConO （n = 2- 10） clusters have been systematically investigated within the framework of the generalized gradient approximation density functional theory. The results indicate that the O atom occupies the surface-capped position on ConO （n = 2-10） clusters. The stabilities of the host clusters are improved by adding one O atom. Maximum peaks of the second-order difference energy of the ground-state ConO clusters are found at n = 3, 6 and 8, indicating higher stability than their neighboring clusters. Compared with corresponding pure Con clusters, the O-doped cobalt clusters have larger gaps between the HOMO and LUMO energy levels, indicating their higher chemical stabilities. In addition, the doping of O atom exhibits different influence on the magnetism of the clusters. This is also further investigated by the local magnetic moment, deformation charge density and partial local density of states analysis.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11264020 and 11364023)the Science Foundation of Education Committee of Jiangxi Province,China(Grant Nos.GJJ12463,11530,and 11540)+1 种基金the Doctoral Startup Fund of Jingguangshang University,China(Grant No.JZB11003)the Key Subject of Atomic and Molecular Physics in Jiangxi Province,China(Grant No.2011-2015)
文摘The geometric structures, electronic properties, total and binding energies, harmonic frequencies, the highest occupied molecular orbital to the lowest unoccupied molecular orbital energy gaps, and the vertical ionization potential energies of small LimBn （m＋ n = 12） clusters were investigated by the density functional theory B3LYP with a 6-31 I＋G （2d, 2p） basis set. All the calculations were performed using the Gaussian09 program. For the study of the LimBn clusters, the global minimum of the B 12 cluster was chosen as the starting point and the boron atoms were gradually replaced by Li atoms. The results showed that as the number of Li atoms increased, the stability of the LimBn cluster decreased and the physical and chemical properties became more active. In addition, on average there was a large charge transfer from the Li atoms to the B atoms.
