Origin of spontaneous electric dipoles in homonuclear niobium clusters

Kristopher E. Andersen, Vijay Kumar, Yoshiyuki Kawazoe, Warren E. Pickett

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

The atomic and electronic structure of neutral Nbn clusters was studied using first principles electronic structure methods. The electric dipole moments of Nbn cluster was analyzed in terms of their asymmetry and charge deformation using the electronic structure codes GAUSSIAN98 and ABINIT. A strong correlation was found between the geometrical asymmetry of the cluster and electric dipole. It was observed that the deflection of a cluster in a molecular beam reveal that the electronic dipole may persist at higher temperature, but is masked by the rotational dynamics of the culster.

Original languageEnglish
Article number246105
JournalPhysical Review Letters
Volume93
Issue number24
DOIs
Publication statusPublished - 2004 Dec 10

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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