science and research project of Hubei Provincial Education Department [Q20141703, D20181802]
机构署名：
本校为第一且通讯机构
院系归属：
电气与电子工程学院
摘要：
Lowest energy structures of ZnnSen (n=2–13) nanoclusters were obtained as the pristine clusters with first principle all-electron calculations. Second-order energy difference of the Lowest energy ZnnSen (n=2–13) nanoclusters indicated that n=12 is the stable size. Then Zn12Se12 cluster were applied to be doped with single and two Fe atoms to investigate the structural and magnetic properties of Fe doped small ZnSe nanoclusters. Configuration of Fe doped Zn12Se12 were applied and total energy indicated that Fe atoms prefer to substitute Zn ato...
