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.
ASJC Scopus subject areas
- Physics and Astronomy(all)