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Materials 2018, 11(4), 552; https://doi.org/10.3390/ma11040552

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

1
National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621999, China
2
School of Physics and Electronic Engineering, Sichuan University of Science & Engineering, Zigong 643000, China
3
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
*
Author to whom correspondence should be addressed.
Received: 15 February 2018 / Revised: 25 March 2018 / Accepted: 30 March 2018 / Published: 4 April 2018
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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 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 are examined by the binding energies and substitution reaction. Following the predictions of the Jellium model, the Ga5B 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. View Full-Text
Keywords: density functional theory; CALYPSO; Multiwfn density functional theory; CALYPSO; Multiwfn
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Hu, Y.; Ji, G.; Yao, Y.; Yuan, J.; Xu, W. Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters. Materials 2018, 11, 552.

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