Title

Theoretical study of neutral and ionic states of small clusters of Ga_mO_n (m, n = 1, 2)

Authors

Gowtham S, Michigan Technological UniversityFollow
Aurora Costales, Universidad de Oviedo
Ravindra Pandey, Michigan Technological UniversityFollow

Document Type

Article

Publication Date

10-19-2004

Abstract

The structure, bonding, vibrational, and electronic properties of small clusters of gallium oxide, Ga_mO_n (m, n = 1, 2) are studied here with a focus on the changes induced by the addition or removal of an electron from the neutral species. It is found that the addition of an electron introduces relatively larger structural changes than the removal of an electron from the neutral cluster. The values of ionization potential and electron affinity of these clusters are calculated, for the first time, in this study. Analysis of the atomic charges and electronic properties predicts a kind of instability in Ga₂O-. In Ga₂O₂, the linear Ga−O−Ga−O isomer forms the ground state of the neutral cluster. The cationic structure also prefers the linear configuration, since the ionized electron comes out of an antibonding molecular orbitals of the neutral Ga₂O₂. The anionic Ga₂O₂, on the other hand, prefers the rhombus structure as a ground state since LUMO of the neutral Ga₂O₂ consists of a Ga−O bonding orbital.

Publisher's Statement

© 2004 American Chemical Society. Publisher's version of record: http://dx.doi.org/10.1021/jp049305g

Publication Title

Journal of Physical Chemistry B

Recommended Citation

S, G., Costales, A., & Pandey, R. (2004). Theoretical study of neutral and ionic states of small clusters of Ga_mO_n (m, n = 1, 2). Journal of Physical Chemistry B, 108(45), 17295-17300. http://doi.org/10.1021/jp049305g
Retrieved from: https://digitalcommons.mtu.edu/data-science-fp/33