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Geometrical Structures and Electronic Properties of Ga(6) and Ga(5)X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters

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(6) and Ga(5)X (X = B, C, N, O, F, Al, S...

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Autores principales: Hu, Yanfei, Ji, Guangfu, Yao, Yachuan, Yuan, Jiaonan, Xu, Weisen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5951436/
https://www.ncbi.nlm.nih.gov/pubmed/29617277
http://dx.doi.org/10.3390/ma11040552
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author Hu, Yanfei
Ji, Guangfu
Yao, Yachuan
Yuan, Jiaonan
Xu, Weisen
author_facet Hu, Yanfei
Ji, Guangfu
Yao, Yachuan
Yuan, Jiaonan
Xu, Weisen
author_sort Hu, Yanfei
collection PubMed
description 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(6) and Ga(5)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(5)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.
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spelling pubmed-59514362018-05-15 Geometrical Structures and Electronic Properties of Ga(6) and Ga(5)X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters Hu, Yanfei Ji, Guangfu Yao, Yachuan Yuan, Jiaonan Xu, Weisen Materials (Basel) Article 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(6) and Ga(5)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(5)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. MDPI 2018-04-04 /pmc/articles/PMC5951436/ /pubmed/29617277 http://dx.doi.org/10.3390/ma11040552 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Hu, Yanfei
Ji, Guangfu
Yao, Yachuan
Yuan, Jiaonan
Xu, Weisen
Geometrical Structures and Electronic Properties of Ga(6) and Ga(5)X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters
title Geometrical Structures and Electronic Properties of Ga(6) and Ga(5)X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters
title_full Geometrical Structures and Electronic Properties of Ga(6) and Ga(5)X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters
title_fullStr Geometrical Structures and Electronic Properties of Ga(6) and Ga(5)X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters
title_full_unstemmed Geometrical Structures and Electronic Properties of Ga(6) and Ga(5)X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters
title_short Geometrical Structures and Electronic Properties of Ga(6) and Ga(5)X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters
title_sort geometrical structures and electronic properties of ga(6) and ga(5)x (x = b, c, n, o, f, al, si, p, s, cl) clusters
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5951436/
https://www.ncbi.nlm.nih.gov/pubmed/29617277
http://dx.doi.org/10.3390/ma11040552
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