We investigate the configurations, electronic structures, and magnetic ordering of MnN （N = 2-13） clusters based on all-electron density functional theory. The Jahn-Teller effect plays an important role in determini...We investigate the configurations, electronic structures, and magnetic ordering of MnN （N = 2-13） clusters based on all-electron density functional theory. The Jahn-Teller effect plays an important role in determining the ground state of certain geometries. The magnetic ordering of the MnN dusters transits from ferromagnetic ordering for the smallest （ N = 2, 3） dusters to a near degeneracy state including ferromagnetic and ferrimagnetic ordering in the vicinity of N = 4-6 and to a clear ferrimagnetic ordering at N = 7 or beyond. N = 6 and 10 are the magic numbers for neutrai MnN （N = 2-13） dusters.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 10574036, the National Basic Research Program of China under Grant No 2006CB605101, the Natural Science Foundation of Hebei Province （No A2005000143）, and the Hebei Doctorial Foundation （03547008D and B2004115）.
文摘We investigate the configurations, electronic structures, and magnetic ordering of MnN （N = 2-13） clusters based on all-electron density functional theory. The Jahn-Teller effect plays an important role in determining the ground state of certain geometries. The magnetic ordering of the MnN dusters transits from ferromagnetic ordering for the smallest （ N = 2, 3） dusters to a near degeneracy state including ferromagnetic and ferrimagnetic ordering in the vicinity of N = 4-6 and to a clear ferrimagnetic ordering at N = 7 or beyond. N = 6 and 10 are the magic numbers for neutrai MnN （N = 2-13） dusters.
