The geometric configurations and electronic structures of AlSn ±（n = 1~10） clusters were studied by the B3LYP（DFT） method at the 6-311G＊＊ level. The changing rules of the ground state structure features, ch...The geometric configurations and electronic structures of AlSn ±（n = 1~10） clusters were studied by the B3LYP（DFT） method at the 6-311G＊＊ level. The changing rules of the ground state structure features, charge transfer and bonding characteristics of the aluminum-sulfur doped clusters were discussed in detail. The ground states of AlSn ±（n 〉 2） are all AlcoreSshell planar or solid double ring structures formed by inserting one Al atom to the Sm and Sn-m（m展开更多
Geometries, electronic structures and vibrational frequencies of CnAl2± clusters have been investigated by using the B3LYP-DFT method in the range of n = 1～10. At the B3LYP/6-311G level, the ground state structu...Geometries, electronic structures and vibrational frequencies of CnAl2± clusters have been investigated by using the B3LYP-DFT method in the range of n = 1～10. At the B3LYP/6-311G level, the ground state structures of CnAl2± clusters are planar or linear with terminal aluminum atom. In these structures, the C-C bonds are alternately changed between double and triple. The changing magnitude of the averaged bond length decreases with the increase of cluster size. The energetic analysis showed that CnAl2± clusters with even n are more stable than those with odd n.展开更多
This paper investigates the structures and stabilities of neutral GaTAs7 cluster and its ions in detail by using first-principles density functional theory. Many low energy structures of GaTAs7 cluster are found. It c...This paper investigates the structures and stabilities of neutral GaTAs7 cluster and its ions in detail by using first-principles density functional theory. Many low energy structures of GaTAs7 cluster are found. It confirms that the ground state structure of neutral GaTAs7 cluster is a pentagonal prism with four face atoms like a basket structure, as reported by previous works. The ground state structures of positive Ga7As7 cluster ions are different from that of the neutral cluster. These investigations suggest that Ga atoms occupy the capping positions more easily than As atoms. Mulliken population analyses also show that Ga atoms can lose or obtain charge more easily than As atoms. It finds that the neutral GaTAs7 cluster can become more stable by gaining one or two additional electrons but further more electrons would cause the decrease of binding energy. The ionisation energy increases with the increase of the number of the removed electrons. These calculated results indicate that the net magnetic moment of the neutral GaTAs7 cluster is zero because all electrons axe paired together in their respective moleculax orbits. But for the ionic GaTAs7 cluster with odd number of electrons, the net magnetic moment is 1.0 μB due to an unpaired electron.展开更多
基金supported by the Natural Science Foundation of Shanxi Province(No.2012011009-4)
文摘The geometric configurations and electronic structures of AlSn ±（n = 1~10） clusters were studied by the B3LYP（DFT） method at the 6-311G＊＊ level. The changing rules of the ground state structure features, charge transfer and bonding characteristics of the aluminum-sulfur doped clusters were discussed in detail. The ground states of AlSn ±（n 〉 2） are all AlcoreSshell planar or solid double ring structures formed by inserting one Al atom to the Sm and Sn-m（m
基金supported by the National Natural Science Foundation of China (20771069, 20871077)the University Science and Technology Projects of Shanxi Province (20091015)
文摘Geometries, electronic structures and vibrational frequencies of CnAl2± clusters have been investigated by using the B3LYP-DFT method in the range of n = 1～10. At the B3LYP/6-311G level, the ground state structures of CnAl2± clusters are planar or linear with terminal aluminum atom. In these structures, the C-C bonds are alternately changed between double and triple. The changing magnitude of the averaged bond length decreases with the increase of cluster size. The energetic analysis showed that CnAl2± clusters with even n are more stable than those with odd n.
基金supported by the Foundation for the Author of National Excellent Doctoral Dissertation of China (Grant No. 200320)the National Natural Science Foundation of China (Grant No.10674039)
文摘This paper investigates the structures and stabilities of neutral GaTAs7 cluster and its ions in detail by using first-principles density functional theory. Many low energy structures of GaTAs7 cluster are found. It confirms that the ground state structure of neutral GaTAs7 cluster is a pentagonal prism with four face atoms like a basket structure, as reported by previous works. The ground state structures of positive Ga7As7 cluster ions are different from that of the neutral cluster. These investigations suggest that Ga atoms occupy the capping positions more easily than As atoms. Mulliken population analyses also show that Ga atoms can lose or obtain charge more easily than As atoms. It finds that the neutral GaTAs7 cluster can become more stable by gaining one or two additional electrons but further more electrons would cause the decrease of binding energy. The ionisation energy increases with the increase of the number of the removed electrons. These calculated results indicate that the net magnetic moment of the neutral GaTAs7 cluster is zero because all electrons axe paired together in their respective moleculax orbits. But for the ionic GaTAs7 cluster with odd number of electrons, the net magnetic moment is 1.0 μB due to an unpaired electron.
