Dataset Information

Geometrical Structures and Electronic Properties of Ga? and Ga?X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters.

ABSTRACT: Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure searching method in combination with density functional theory (DFT), the geometrical structures and electronic properties are investigated theoretically for Ga? and Ga?X (X = B, C, N, O, F, Al, Si, P, S, Cl) clusters. The PBE0 exchange-correlation functional and the 6-311G(d) basis set is carried out to determine global minima on potential energy surfaces. The relative stabilities of the clusters are examined by the binding energies and substitution reaction. Following the predictions of the Jellium model, the Ga?B cluster with the 18 valence electrons is the most stable structure. At last, with the obtained lowest energy structures, some physical properties such as electrons transfer, molecular orbitals, and total and partial densities of states are discussed, respectively.

SUBMITTER: Hu Y

PROVIDER: S-EPMC5951436 | biostudies-other | 2018 Apr

REPOSITORIES: biostudies-other

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Geometrical Structures and Electronic Properties of Ga₆ and Ga₅X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters.

Hu Yanfei Y Ji Guangfu G Yao Yachuan Y Yuan Jiaonan J Xu Weisen W

Materials (Basel, Switzerland) 20180404 4

Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure searching method in combination with density functional theory (DFT), the geometrical structures and electronic properties are investigated theoretically for Ga₆ and Ga₅X (X = B, C, N, O, F, Al, Si, P, S, Cl) clusters. The PBE0 exchange-correlation functional and the 6-311G(d) basis set is carried out to determine global minima on potential energy surfaces. The relative stabilities of the clusters ...[more]

PMID: 29617277

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Project description:In response to the vital requirement for renewable energy alternatives, this research delves into the complex interactions between ruthenium (Ru3) clusters and rutile titanium dioxide (TiO2) (110) interfaces, with the aim of enhancing photocatalytic water splitting processes to produce environmentally friendly hydrogen. As the world shifts away from traditional fossil fuels, this study utilizes the density functional theory (DFT) and the HSE06 hybrid functional to thoroughly assess the geometric and electronic properties of Ru3 clusters on rutile TiO2 (110) surfaces. Given TiO2's renown role as a photocatalyst and its limitations in visible light absorption, this research investigates the potential of metals like Ru to serve as additional catalysts. The results indicate that the triangular Ru3 cluster exhibits exceptional stability and charge transfer effectiveness when loaded on rutile TiO2 (110). Under ideal adsorption scenarios, the cluster undergoes oxidation, leading to subsequent changes in the electronic configuration of TiO2. Further exploration into TiO2 surfaces with defects shows that Ru3 clusters influence the creation of oxygen vacancies, resulting in a greater stabilization of TiO2 and an increase in the energy required for creating oxygen vacancies. Moreover, the attachment of the Ru3 cluster and the creation of oxygen vacancies lead to the emergence of polaronic and hybrid states centered on specific titanium atoms. These states are vital for enhancing the photocatalytic performance of the material within the visible light spectrum. This DFT study provides essential insights into the role of Ru3 clusters as potential supplementary catalysts in TiO2-based photocatalytic systems, setting the stage for practical experiments and the development of highly efficient photocatalysts for sustainable hydrogen generation. The observed effects on electronic structures and oxygen vacancy generation underscore the intricate relationship between Ru3 clusters and TiO2 interfaces, offering a valuable direction for future research in the pursuit of clean and sustainable energy solutions.

Dataset Information

Geometrical Structures and Electronic Properties of Ga? and Ga?X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters.

Publications

Geometrical Structures and Electronic Properties of Ga₆ and Ga₅X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters.

Similar Datasets

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