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

Rahane, Amol B.; Deshpande, Mukund; Pandey, Ravindra

doi:10.1007/s11051-010-9871-z

Cited by 2 publications

(1 citation statement)

References 18 publications

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“…Several initial planar and nonplanar diverse configurations of neutral and ionic clusters were considered for these calculations. The choice of the initial geometries was partially dependent upon the previous studies of clusters of aluminum oxide, ,− indium oxide, and gallium oxide. ,, The stability of the cluster is further verified by performing the calculations with singlet (doublet) or higher spin states depending on an even (odd) number of valence electrons in the cluster. On the basis of our earlier experience, Ga-3d orbitals are included in the core part of the Ga pseudopotential in the subsequent calculations.…”

Section: Computational Detailsmentioning

confidence: 99%

Structural and Electronic Properties of Neutral and Ionic (Ga₂O₃)_n Clusters with n = 1–10

Rahane

Deshpande²

2012

J. Phys. Chem. C

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The structural and electronic properties of the (Ga2O3) n clusters (n = 1–10) have been studied within the framework of density functional theory. The (Ga2O3) n clusters show the preference for 4-membered (Ga2O2) and 6-membered (Ga3O3) rings. For n = 4, the lowest energy configuration appears to be derived from the bulk corundum (α-Ga2O3) configuration. For larger clusters (n = 5–10), the structures evolve around the corundum fragment and are more symmetric with layered configuration. There are 3-, 4-, and 5-fold coordinated Ga atoms and 2-, 3-, and 4-fold coordinated oxygen atoms. The (Ga2O3) n structures have similarity to that of the α-Ga2O3 phase, and the average coordination of Ga and oxygen atoms in clusters are lower than the values in the α-Ga2O3. The ionization-induced distortions in the lowest-energy configuration of the respective neutral clusters are small. The isomers with cage configurations lie higher in energy compared with the layered lowest energy structures we have obtained. A sequential addition of a Ga2O3 unit to the (Ga2O3) n cluster initially increases the binding energy, though values of the HOMO–LUMO gap, ionization potential, and electron affinity do not show any systematic variation in these clusters. The bonding characteristics for these clusters is studied using Bader charge analysis and by the electron localization function. With the increase in cluster size, the charge transfer from Ga atoms to oxygen increases toward the value in bulk. The stability of the cluster is dominated by ionic Ga–O interactions with some covalent character between Ga-sp and O-p orbitals.

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Section: Computational Detailsmentioning

confidence: 99%

Structural and Electronic Properties of Neutral and Ionic (Ga₂O₃)_n Clusters with n = 1–10

Rahane

Deshpande²

2012

J. Phys. Chem. C

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A density-functional theory for (BAs)_nclusters (n= 1–14): structures, stabilities and electronic properties

Liu¹,

Lei²,

Liu³

et al. 2011

Chinese Phys. B

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This paper investigates the lowest-energy structures, stabilities and electronic properties of (BAs)n clusters (n = 1–14) by means of the density-functional theory. The results show that the lowest-energy structures undergo a structural change from two-dimensional to three-dimensional when n = 4. With the increase of the cluster size (n ≥ 6), the (BAs)n clusters tend to adopt cage-like structures, which can be considered as being built from B2As2 and six-membered rings with B—As bond alternative arrangement. The binding energy per atom, second-order energy differences, vertical electron affinity and vertical ionization potential are calculated and discussed. The caculated HOMO—LUMO gaps reveal that the clusters have typical semiconductor characteristics. The analysis of partial density of states suggests that there are strong covalence and molecular characteristics in the clusters.

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

Cited by 2 publications

References 18 publications

Structural and Electronic Properties of Neutral and Ionic (Ga₂O₃)_n Clusters with n = 1–10

Structural and Electronic Properties of Neutral and Ionic (Ga₂O₃)_n Clusters with n = 1–10

A density-functional theory for (BAs)_nclusters (n= 1–14): structures, stabilities and electronic properties

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

Cited by 2 publications

References 18 publications

Structural and Electronic Properties of Neutral and Ionic (Ga2O3)n Clusters with n = 1–10

Structural and Electronic Properties of Neutral and Ionic (Ga2O3)n Clusters with n = 1–10

A density-functional theory for (BAs)nclusters (n= 1–14): structures, stabilities and electronic properties

Contact Info

Product

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About

Structural and Electronic Properties of Neutral and Ionic (Ga₂O₃)_n Clusters with n = 1–10

Structural and Electronic Properties of Neutral and Ionic (Ga₂O₃)_n Clusters with n = 1–10

A density-functional theory for (BAs)_nclusters (n= 1–14): structures, stabilities and electronic properties