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Indexed by:期刊论文
Date of Publication:2008-02-28
Journal:JOURNAL OF CHEMICAL PHYSICS
Included Journals:SCIE、EI、PubMed
Volume:128
Issue:8
Page Number:084306
ISSN No.:0021-9606
Abstract: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.