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Theoretical Investigation of Structural and Magnetic Properties of Zn n Se n ( n =6–13) Nanoclusters Doped with Manganese Atoms
Author(s) -
Zhang Daoli,
Chen Liangyan,
Zhang Jianbing,
Miao Xiangshui
Publication year - 2011
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1551-2916.2010.04125.x
Subject(s) - nanoclusters , superexchange , manganese , antiferromagnetism , atom (system on chip) , doping , crystallography , materials science , chemistry , condensed matter physics , nanotechnology , physics , metallurgy , computer science , embedded system , optoelectronics
With the generalized gradient approximation in first principle all‐electron calculations, the lowest energy structures of Zn n Se n ( n =6–13) nanoclusters were obtained as the pristine clusters. A number of configurations and structural isomers of Zn n Se n ( n =6–13) nanoclusters doped with single and two Mn atoms were used to investigate the structural and magnetic properties of manganese‐doped Zn n Se n ( n =6–13) nanoclusters. It arrives at a conclusion that Mn doping does not change the size‐dependent oscillating behavior in second‐order energy difference of Zn n Se n ( n =6–13) nanoclusters, but leads to the decrease of energy gap between lowest unoccupied molecular orbital and the highest occupied molecular orbital. Energy arguments indicate that Mn atoms prefer to substitute Zn atoms in Mn‐doped Zn n Se n ( n =6–13) nanoclusters. Owing the Mn–Mn short‐ranged superexchange mechanism, Mn atoms favor to locate at adjacent Zn atom sites in antiferromagnetic states of Zn n Se n nanoclusters doped with two Mn atoms.