The low-energy structures and the electronic and the magnetic properties of small NinTin （n ： 1-6） and NimTin （1 ≤ n ≤ 4, 1≤m ≤ 4, n ≠m） clusters are investigated by performing all-electron calculations base...The low-energy structures and the electronic and the magnetic properties of small NinTin （n ： 1-6） and NimTin （1 ≤ n ≤ 4, 1≤m ≤ 4, n ≠m） clusters are investigated by performing all-electron calculations based on density functional theory. Ground states and several isomers near the ground states are determined for these clusters. The results indicate that the growth of small Ni,nTin clusters prefers to form rich Ti-Ni and Ti Ti bonds. When the percentage of titanium atoms is significantly greater than that of nickel atoms, the nickel atoms are most frequently found above the surface; in contrast, the titanium atoms prefer the bridging sites. A Mulliken spin population analysis indicates that the total spin of titanium-nickel clusters is not always zero.展开更多
The Ira （n=1-13） clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spin multiplicities have been considere...The Ira （n=1-13） clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spin multiplicities have been considered. It is found that all the lowest-energy Ira （n=4-13） geometries prefer non-compact structures rather than compact structure growth pattern. And the cube structure is a very stable cell for the lowest-energy Ira （n 〉 8） clusters. The second-order difference of energy, the vertical ionization potentials, the electron affinities and the atomic average magnetic moments for the lowest-energy Ira geometries all show odd even alternative behaviours.展开更多
This paper studies the equilibrium geometries and electronic properties of Ben and BenLi clusters, up to n=15, by using density-functional theory（DFT） at B3LYP/6-31G（d） level. The lowest-energy structures of Ben a...This paper studies the equilibrium geometries and electronic properties of Ben and BenLi clusters, up to n=15, by using density-functional theory（DFT） at B3LYP/6-31G（d） level. The lowest-energy structures of Ben and BenLi clusters were determined. The results indicate that a single lithium impurity enhances the stability and chemical reactivity of the beryllium clusters. It finds that the geometries of the host clusters change significantly after the addition of the lithium atom for n ≥8. The lithium impurity prefers to be on the periphery of beryllium clusters, and occupies vertex sites. Both Be4Li, Be9Li, and Be13Li were found to be particularly stable with higher average binding energy, local peaks of second-order energy difference and fragmentation energies. For all the BenLi clusters studied, we found charge transfers from the Li to Be site and co-existence of covalent and metallic bonding characteristics.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 10874039)the Natural Science Foundation of Hebei Province of China (Grant Nos. A2009000246 and 2009000243)
文摘The low-energy structures and the electronic and the magnetic properties of small NinTin （n ： 1-6） and NimTin （1 ≤ n ≤ 4, 1≤m ≤ 4, n ≠m） clusters are investigated by performing all-electron calculations based on density functional theory. Ground states and several isomers near the ground states are determined for these clusters. The results indicate that the growth of small Ni,nTin clusters prefers to form rich Ti-Ni and Ti Ti bonds. When the percentage of titanium atoms is significantly greater than that of nickel atoms, the nickel atoms are most frequently found above the surface; in contrast, the titanium atoms prefer the bridging sites. A Mulliken spin population analysis indicates that the total spin of titanium-nickel clusters is not always zero.
基金Project supported by the National Natural Science Foundation of China for Young Scientists(Grant No.10904123)the National Natural Science Foundation of China(Grant Nos.10774118 and 10974152)the Special Item Foundation of Educational Committee of Shaanxi Province,China(Grant No.08JK471)
文摘The Ira （n=1-13） clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spin multiplicities have been considered. It is found that all the lowest-energy Ira （n=4-13） geometries prefer non-compact structures rather than compact structure growth pattern. And the cube structure is a very stable cell for the lowest-energy Ira （n 〉 8） clusters. The second-order difference of energy, the vertical ionization potentials, the electron affinities and the atomic average magnetic moments for the lowest-energy Ira geometries all show odd even alternative behaviours.
基金Project supported by the Xinjiang Normal University Excellent Young Teachers’ Foundation, China (Grant No XJNU0730)Xinjiang Normal University Priority Developing Disciplines’ Foundation
文摘This paper studies the equilibrium geometries and electronic properties of Ben and BenLi clusters, up to n=15, by using density-functional theory（DFT） at B3LYP/6-31G（d） level. The lowest-energy structures of Ben and BenLi clusters were determined. The results indicate that a single lithium impurity enhances the stability and chemical reactivity of the beryllium clusters. It finds that the geometries of the host clusters change significantly after the addition of the lithium atom for n ≥8. The lithium impurity prefers to be on the periphery of beryllium clusters, and occupies vertex sites. Both Be4Li, Be9Li, and Be13Li were found to be particularly stable with higher average binding energy, local peaks of second-order energy difference and fragmentation energies. For all the BenLi clusters studied, we found charge transfers from the Li to Be site and co-existence of covalent and metallic bonding characteristics.
