Magic numbers in metallo-inorganic clusters: Chromium encapsulated in silicon cages

被引:259
作者
Khanna, SN [1 ]
Rao, BK [1 ]
Jena, P [1 ]
机构
[1] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA
关键词
Approximation theory - Binding energy - Chromium - Complexation - Ground state - Magnetic moments - Molecular structure - Quenching - Synthesis (chemical) - Transition metals;
D O I
10.1103/PhysRevLett.89.016803
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A systematic theoretical study of the equilibrium geometries and total energies of Cr encapsulated in Si clusters reveals that Cr@Si (12) is more stable than its neighbors. The origin of this enhanced stability is consistent with the 18-electron sum rule commonly used in the synthesis of stable chemical complexes, and may provide a criterion for a systematic search of magic numbers in metalloinorganic clusters. The 6mu(B) magnetic moment of the caged Cr atom, the largest among the 3d transition metal atoms, is completely quenched. This effect of caging on the properties of transition metal atoms may lead to the synthesis of novel cluster based materials.
引用
收藏
页码:168031 / 168034
页数:4
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