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Phys Rev Lett. 2004 Dec 10;93(24):246105. Epub 2004 Dec 9.

Origin of spontaneous electric dipoles in homonuclear niobium clusters.

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  • 1Department of Physics, University of California, Davis, CA 95616-8677, USA.

Erratum in

  • Phys Rev Lett. 2005 Aug 19;95(8):089901.


Surprisingly large, spontaneous electric dipole moments recently observed in homonuclear niobium clusters below 100 K are explained using first-principles electronic structure calculations. The calculated moments for Nb(n) (n < or =15) 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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