Geometries and electronic structures of Ga2Se3, Ga3Se2 and their anions. Theoretical insights

Seeburrun, Neelum; Abdallah, Hassan H.; Archibong, Edet F.; Ramasami, Ponnadurai

doi:10.1140/epjd/e2011-10706-3

Cited by 3 publications

(7 citation statements)

References 34 publications

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“…Neutral Ga 3 O 2 [17] and Ga 3 S 2 [15] adopt kite-shape geometries while Ga 3 Se 2 and Ga 3 Te 2 adopt three-dimensional structures with D 2h and C 2v symmetries [20,22]. The study unravels the question of whether neutral GaTe 2 is isostructural with BO 2 as earlier proposed by experiment (Trans.…”

supporting

confidence: 61%

“…The computations of mono and digallium telluride, Ga m Te n (m ¼ 1, 2 and n ¼ 1-4), clusters were performed with the Gaussian 09 25 program. To obtain the ground state structures, various initial geometries were taken from isoelectronic gallium oxides, suldes and selenides [14][15][16][17][18][19][20][21] [Fig. 1-5].…”

Section: Methodsmentioning

confidence: 99%

“…Neutral Ga 3 O 2 17 and Ga 3 S 2 15 adopt kiteshape geometries while Ga 3 Se 2 and Ga 3 Te 2 adopt threedimensional structures with D 2h and C 2v symmetries. 20,22 In the same vein, Ga 3 S 2 À , Ga 3 Se 2 À and Ga 3 Te 2 À16,19,24 prefer threedimensional structures with a D 3h symmetry differing from the planar kite geometry of Ga 3 O 2…”

Section: Introductionmentioning

confidence: 99%

“…For neutral and anionic Ga 2 X 3 (X = O−Te) [13,17,19,20], a V-shape and kite-shape are obtained, respectively. In the case of the Ga 2 X 3 (X = O−Te) [13,17,19,20] series, a decrease in the adiabatic electron affinity (AEA) values is noted at the CCSD(T)//B3LYP level of theory. Ga 2 X 4 and their respective anions (X = O−Se) have similar ground-state geometries [15,16,21].…”

Section: Introductionmentioning

confidence: 99%

“…[14][15][16] Ga 2 Se and Ga 2 Te adopt bent congurations 11,16 unlike Ga 2 O which is linear. 12 For neutral and anionic Ga 2 X 3 (X ¼ O-Te), 13,17,19,20 a V-shape and kite-shape are obtained, respectively. In the case of the Ga 2 X 3 (X ¼ O-Te) 13,17,19,20 series, a decrease in the adiabatic electron affinity (AEA) values is noted at the CCSD(T)//B3LYP level of theory.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

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

et al. 2015

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A comparative ab initio study to investigate the rich structural variety and electronic properties of Ga m Te n (m = 1,2 and n = 1-4) with analogous oxides, sulfides and selenides. AbstractA series of gallium telluride, Ga m Te n (m = 1,2 and n = 1-4), clusters has been examined by using density functional theory (DFT), second-order Møller−Plesset perturbation theory (MP2) and the coupled cluster approach with single and double substitutions and a perturbative treatment of triple excitations [CCSD(T)]. The study unravels the question of whether neutral GaTe 2 is isostructural with BO 2 as earlier proposed by experiment (Trans. Faraday Soc. 1968, 64, 2998. The results of gallium tellurides are compared with the oxygen, sulfur and selenium analogies. In most cases, the substitution of O/S/Se by Te atoms in the gallium clusters does not affect drastically the structural characteristics. The adiabatic electron affinities (AEAs) of Ga m Te n (m = 1,2 and n = 1-4) clusters range from 1.33 to 3.46 eV at the CCSD(T)//B3LYP level. The AEAs of gallium tellurides are found to be independent on the electrophilicity of the clusters. Further, the adiabatic ionization potentials (AIPs) of the clusters are in good agreement with available experimental data. This research is expected to provide insight into the structural characteristics and electronic properties of gallium chalcogenides. 4 differences are observed when Ga 3 X 2 (X = O−Te) clusters are compared. Neutral Ga 3 O 2 [17] and Ga 3 S 2 [15] adopt kite-shape geometries while Ga 3 Se 2 and Ga 3 Te 2 adopt three-dimensional structures with D 2h and C 2v symmetries [20,22]. In the same vein, Ga 3 S 2¯, Ga 3 Se 2¯ and Ga 3 Te 2¯ [16,19,24] prefer three-dimensional structures with a D 3h symmetry differing from the planar kite geometry of Ga 3 O 2¯ [17].In view of the above, structural and electronic changes are highlighted by substitution of atoms.Fueled by these interesting results and an urge to see whether significant differences are noted on going down the periodic table, a systematic theoretical investigation of gallium tellurides, Ga m Te n (m = 1,2 and n = 1-4) was embarked to assess the structural and electronic properties.The objectives of the research are: (i) to study the equilibrium structures; (ii) to provide a reliable theoretical prediction of the relative stabilities, harmonic vibrational frequencies and energetic features such as electron detachment energies, electron affinities and ionization potentials (iii) to compare the ground state geometries and variations in the electronic properties with analogues oxides, sulfides and selenides and (iv) to compare the electron affinities of gallium telluride clusters with chlorine atom in order to determine whether they can be classified as superhalogens. Computational methodsThe computations of mono and digallium telluride, Ga m Te n (m = 1,2 and n = 1-4), clusters were performed with the Gaussian 09 [25] program. To obtain the ground state structures, various initial geometries were taken from isoelectronic gal...

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supporting

confidence: 61%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

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

et al. 2015

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Mono and digallium selenide clusters as potential superhalogens

2015

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We present a systematic theoretical study on mono and digallium selenide clusters, Ga(m)Se(n) (m = 1, 2 and n = 1-4), along with their negatively and positively charged counterparts. Different theoretical methods, namely density functional theory (DFT), second-order Møller-Plesset perturbation theory (MP2) and coupled cluster singles and doubles, including non-iterative triples [CCSD(T)], were employed in conjunction with the 6-311+G(2df) basis set. The lowest-energy configurations of gallium selenides prefer to be planar, with the exception of cationic GaSe4 and Ga2Se4. The adiabatic electron affinities (AEA) of Ga(m)Se(n) (m = 1, 2 and n = 1-4) clusters range from 1.07 to 3.78 eV, and their adiabatic ionization potentials (AIP) vary from 7.57 to 8.76 eV using the CCSD(T)//B3LYP level of theory. It was found that the AEAs of gallium selenides do not depend solely on the electrophilicity of the clusters but also on their electronic structures. No significant trend was observed in the AIP values and HOMO-LUMO (H-L) gaps with increase in cluster size of the mono and digallium selenide series. Among the dissociation channels, the decomposition of GaSe4 → GaSe2 + Se2 was found to be thermodynamically most favored. Furthermore, the AEAs of GaSe2, GaSe3, GaSe4 and Ga2Se4 were found to exceed that of the chlorine atom and are therefore termed as 'superhalogens'. Finally, the AEAs of the Ga2X(n) (X = O-Se; n = 2-4) series were found to be almost similar.

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Ga2Te3 and Ga3Te2 clusters: understanding their structures, vibrational and energetic features using DFT and ab initio methods

et al. 2012

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Geometries and electronic structures of Ga2Se3, Ga3Se2 and their anions. Theoretical insights

Cited by 3 publications

References 34 publications

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

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

Mono and digallium selenide clusters as potential superhalogens

Ga2Te3 and Ga3Te2 clusters: understanding their structures, vibrational and energetic features using DFT and ab initio methods

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Geometries and electronic structures of Ga2Se3, Ga3Se2 and their anions. Theoretical insights

Cited by 3 publications

References 34 publications

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

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

Mono and digallium selenide clusters as potential superhalogens

Ga2Te3 and Ga3Te2 clusters: understanding their structures, vibrational and energetic features using DFT and ab initio methods

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

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