内嵌BnNn（n = 12 - 28）笼的过渡金属原子的稳定性和磁性

Stability and magnetic properties of transition metal atoms endohedral BnNn (n=12-28) cages.

作者信息

Wang Jianguang, Ma Li, Zhao Jijun, Wang Baolin, Wang Guanghou

机构信息

State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, People's Republic of China.

出版信息

J Chem Phys. 2008 Feb 28;128(8):084306. doi: 10.1063/1.2833981.

DOI:10.1063/1.2833981

PMID:18315045

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 BnNn (n=12,16,20,24,28) cages. Among those cages, the B24N24 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 B24N24 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 B24N24 cage were also considered.

摘要

已进行第一性原理计算，以系统研究掺杂在BnNn（n = 12、16、20、24、28）笼中的3d和4d过渡金属（TM）原子的稳定性和磁性。在这些笼中，根据计算出的形成热，B24N24是封装3d和4d TM原子的最佳笼。在B24N24笼内，元素周期表中同一族的3d和4d TM掺杂剂表现出相似的磁行为。除Ni、Zr和Pd外，大多数3d和4d TM原子在掺杂到B24N24笼后仍具有磁性。3d（Sc、Ti和V除外）和4d掺杂剂的剩余磁矩大小比自由原子的减小。能隙位于掺杂的过渡金属原子处。还考虑了在B24N24笼内封装两个TM原子的情况。