Theoretical Study of Neutral and Ionic States of Small Clusters of Ga_mO_n (m, n = 1, 2)

Abstract

The structure, bonding, vibrational, and electronic properties of small clusters of gallium oxide, Ga m O 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 Ga 2 O -. In Ga 2 O 2 , 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 Ga 2 O 2 . The anionic Ga 2 O 2 , on the other hand, prefers the rhombus structure as a ground state since LUMO of the neutral Ga 2 O 2 consists of a Ga-O bonding orbital.

Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

“…57 Hence, band A is assigned to the ν AS mode of a linear O-Al-O structure, similar to the ground state structures reported for the analog group III oxides BO 2 − and GaO 2 − . 58,59 A linear structure was also derived from APE spectra, which reveal the IR-inactive symmetric stretching mode in the form of a hot band at 680 ± 60 cm −1 . 17 The IRPD spectrum of D 2 -tagged AlO 3 − looks similar to that of AlO 2 − in that it is also dominated by an intense band at high energies (A, 1098 cm −1 ), indicating the presence of terminal metal-oxo bonds.…”

A comparative ab initio study to investigate the rich structural variety and electronic properties of GamTen (m = 1, 2 and n = 1–4) with analogous oxides, sulfides and selenides

“…2). This geometry is isostructural with Ga 2 Se [16] but differs from Ga 2 O, which is linear [12]. This geometry is isostructural with Ga 2 Se [16] but differs from Ga 2 O, which is linear [12].…”

“…The lowest energy structure of neutral and anionic GaX 4 (X = O−Se) possess a kite-shape with a trichalcogenide unit [14−16]. Ga 2 Se and Ga 2 Te adopt bent configurations [11,16] unlike Ga 2 O which is linear [12]. For neutral and anionic Ga 2 X 3 (X = O−Te) [13,17,19,20], a V-shape and kite-shape are obtained, respectively.…”

“…This geometry is isostructural with Ga 2 Se [16] but differs from Ga 2 O, which is linear [12]. A distinct difference is noticed within the Ga 2 X 2 (X = O-Te) family as Ga 2 O 2 is linear [12], Ga 2 S 2 is rhombic [15], Ga 2 Se 2 is L-shape [16] and Ga 2 Te 2 has a butterfly structure with a C 2v symmetry ( Fig. Anionic and cationic Ga 2 Te maintain the bent configuration of the neutral species but with C 2v and C s symmetries, respectively.…”

Theoretical study of small clusters of manganese-doped gallium oxide: Mn(GaO) n and Mn2(GaO) n with n = 1−7

“…The equilibrium geometries of the clusters were obtained by quenching a large number of planar and nonplanar configurations of Mn(GaO) n and Mn 2 (GaO) n clusters using the quasi-Newton method (VASP 1999). The choice of some of the initial geometries was partially dependent upon our previous studies of small clusters of gallium oxide (Gowtham et al 2004;Gowtham et al 2005;Deshpande et al 2006). While doping of Mn atom in the pure gallium oxide clusters we have considered all the possible sites for Mn atom in the cluster.…”