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论文类型： 期刊论文

发表时间： 2008-02-28

发表刊物： JOURNAL OF CHEMICAL PHYSICS

收录刊物： SCIE、EI、PubMed

卷号： 128

期号： 8

页面范围： 084306

ISSN号： 0021-9606

摘要： First-principles calculations have been conducted to systemically investigate the stability. and magnetic properties of 3d and 4d transitional-metal (TM) atoms doped in the B(n)N(n) (n = 12, 16,20,24,28) cages. Among those cages, the B(24)N(24) is the optimal one for encapsulating 3d and 4d TM atoms according to the computed heat of formation. Inside B24N24 cage, 3d and 4d TM dopants belonging to the same group in the Periodic Table exhibit similar magnetic behaviors. Most of the 3d and 4d TM atoms remain magnetic after doped in the B(24)N(24) cage except for Ni, Zr, and Pd. The magnitudes of the remaining moments for 3d (except for Sc, Ti, and V) and 4d dopants are. reduced from those of free atoms. The energy gaps are localized at the doped transition metal atoms. Encapsulations of two TM atoms inside the B(24)N(24) Cage were also considered. (c) 2008 American Institute of Physics.