Specialized Research Fund for the Doctoral Program of Higher Education of ChinaSpecialized Research Fund for the Doctoral Program of Higher Education (SRFDP) [20050487034]; Natural Science Foundation of Hubei ProvinceNatural Science Foundation of Hubei Province [2007ABA048]
机构署名：
本校为其他机构
院系归属：
数学与计算机学院
摘要：
With the generalized gradient approximation in first principle all-electron calculations, the lowest energy structures of ZnnSen (n=6–13) nanoclusters were obtained as the pristine clusters. A number of configurations and structural isomers of ZnnSen (n=6–13) nanoclusters doped with single and two Mn atoms were used to investigate the structural and magnetic properties of manganese-doped ZnnSen (n=6–13) nanoclusters. It arrives at a conclusion that Mn doping does not change the size-dependent oscillating behavior in second-order energy diffe...
