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

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

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Bibliographic Details
Main Authors: Yanfei Hu, Guangfu Ji, Yachuan Yao, Jiaonan Yuan, Weisen Xu
Format: Article
Language:English
Published: MDPI AG 2018-04-01
Series:Materials
Subjects:
density functional theory
CALYPSO
Multiwfn
Online Access:http://www.mdpi.com/1996-1944/11/4/552

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