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

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The structure, bonding, vibrational, and electronic properties of small clusters of gallium oxide, GamOn (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.

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

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Journal of Physical Chemistry B