We report the results of a theoretical study of neutral, anionic, and cationic GanOn clusters (n) 4-7), focusing on their ground-state configurations, stability, and electronic properties. The structural motif of these small gallium oxide clusters appears to be a rhombus or a hexagonal ring with alternate gallium and oxygen atoms. With the increase in the cluster size from Ga4O4 to Ga7O7, the ground-state configurations show a transition from planar to quasi-planar to three-dimensional structure that maximizes the number of ionic metal-oxygen bonds in the cluster. The ionization-induced distortions in the ground state of the respective neutral clusters are small. However, the nature of the LUMO orbital of the neutral isomers is found to be ...
In this paper, we study the changes in the structural, vibrational, bonding, and electronic properti...
In this paper, we study the changes in the structural, vibrational, bonding, and electronic properti...
Since gold clusters have mostly been studied theoretically by using DFT calculations, more accurate ...
We report the results of a theoretical study of neutral, anionic, and cationic Ga nO n clusters (n =...
The structure, bonding, vibrational, and electronic properties of small clusters of gallium oxide, G...
The structure, bonding, vibrational, and electronic properties of small clusters of gallium oxide, G...
Gallium oxide is an important semiconducting oxide with applications in the areas of optics and micr...
are reported here. A preference for planar arrangement of the constituent atoms maximizing the ionic...
The structural and electronic properties of gallium oxide lusters (Ga3On; n = 4 − 8) are studied und...
We report the results of a theoretical study of sequential oxidation of gallium oxide clusters from ...
The results of density functional theory based calculations on Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 c...
The structural and electronic properties of the neutral gallium sulfide (GaS2, Ga2S2, GaS4, and Ga 2...
We report the results of a theoretical study of MnNn (M) Al, Ga, and In; n) 4, 5, 6) neutral and ani...
Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure ...
First principles calculations based on the nonlocal density approximation to the density functional ...
In this paper, we study the changes in the structural, vibrational, bonding, and electronic properti...
In this paper, we study the changes in the structural, vibrational, bonding, and electronic properti...
Since gold clusters have mostly been studied theoretically by using DFT calculations, more accurate ...
We report the results of a theoretical study of neutral, anionic, and cationic Ga nO n clusters (n =...
The structure, bonding, vibrational, and electronic properties of small clusters of gallium oxide, G...
The structure, bonding, vibrational, and electronic properties of small clusters of gallium oxide, G...
Gallium oxide is an important semiconducting oxide with applications in the areas of optics and micr...
are reported here. A preference for planar arrangement of the constituent atoms maximizing the ionic...
The structural and electronic properties of gallium oxide lusters (Ga3On; n = 4 − 8) are studied und...
We report the results of a theoretical study of sequential oxidation of gallium oxide clusters from ...
The results of density functional theory based calculations on Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 c...
The structural and electronic properties of the neutral gallium sulfide (GaS2, Ga2S2, GaS4, and Ga 2...
We report the results of a theoretical study of MnNn (M) Al, Ga, and In; n) 4, 5, 6) neutral and ani...
Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure ...
First principles calculations based on the nonlocal density approximation to the density functional ...
In this paper, we study the changes in the structural, vibrational, bonding, and electronic properti...
In this paper, we study the changes in the structural, vibrational, bonding, and electronic properti...
Since gold clusters have mostly been studied theoretically by using DFT calculations, more accurate ...