Origin of spontaneous electric dipoles in homonuclear niobium clusters

被引:41
作者
Andersen, KE [1 ]
Kumar, V
Kawazoe, Y
Pickett, WE
机构
[1] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA
[2] Dr Vijay Kumar Fdn, Madras 600078, Tamil Nadu, India
[3] Tohoku Univ, Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan
基金
美国国家科学基金会;
关键词
D O I
10.1103/PhysRevLett.93.246105
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Surprisingly large, spontaneous electric dipole moments recently observed in homonuclear niobium clusters below 100 K (Moro et al., 2003) are explained using first-principles electronic structure calculations. The calculated moments for Nb-n (nless than or equal to15) generally agree with the experimental data. A strong correlation is found between the geometrical asymmetry of the cluster and electric dipole: its magnitude is proportional to the spread in the principal moments of inertia and its direction aligns with the axis of the largest principal moment. Charge deformation densities reveal directional, partially covalent bonds that stabilize structural asymmetry. Classical simulations of the deflection of a cluster in a molecular beam reveal that the electronic dipole may persist at higher temperatures, but is masked by the rotational dynamics of the cluster.
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页数:4
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