TY - JOUR
T1 - Origin of spontaneous electric dipoles in homonuclear niobium clusters
AU - Andersen, Kristopher E.
AU - Kumar, Vijay
AU - Kawazoe, Yoshiyuki
AU - Pickett, Warren E.
N1 - Funding Information:
The authors would like to thank P. B. Allen for stimulating discussions. K. E. A. was supported by a DOE CSGF Grant under No. DE-FG02-97ER25308. W. E. P. was supported by NSF Grant No. DMR-0421810. V. K. would like to acknowledge the hospitality at the IMR and the support of the Center for Computational Materials Science, IMR-Tohoku University for the use of the Hitachi SR8000/64 supercomputing facilities. K. E. A. and W. E. P. would like to thank the NSF sponsored NEAT-IGERT program for providing a stimulating environment.
PY - 2004/12/10
Y1 - 2004/12/10
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevLett.93.246105
DO - 10.1103/PhysRevLett.93.246105
M3 - Article
C2 - 15697833
AN - SCOPUS:42749099218
SN - 0031-9007
VL - 93
JO - Physical Review Letters
JF - Physical Review Letters
IS - 24
M1 - 246105
ER -