Stability and magnetic properties of iron atoms encapsulated in Si clusters

被引:67
作者
Khanna, SN
Rao, BK
Jena, P
Nayak, SK
机构
[1] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23112 USA
[2] Rensselaer Polytech Inst, Dept Phys & Appl Phys, Troy, NY 12180 USA
关键词
D O I
10.1016/S0009-2614(03)00511-6
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Equilibrium geometries, total energies, ionization potentials, electronic structure, and magnetic properties of Fe encapsulated Si. clusters containing 9-11 Si atoms have been calculated using the density functional theory and generalized gradient approximation for exchange and correlation. The geometries of bare Si-n clusters are substantially modified due to Fe, which occupies an endohedral position. The Si10Fe cluster is found to be more stable than its neighbors even though not all Si atoms are fourfold coordinated. The stability of Si10Fe, however, is consistent with the 18-electron rule. The magnetic moment of Fe is quenched in all the clusters studied. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:433 / 438
页数:6
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