Quantum Chemistry Study on the Structures and Electronic Properties of Bimetallic Ca<sub>2</sub>-Doped Magnesium Ca<sub>2</sub>Mg<i><sub>n</sub></i> (<i>n</i> = 1–15) Clusters

Quantum Chemistry Study on the Structures and Electronic Properties of Bimetallic Ca<sub>2</sub>-Doped Magnesium Ca<sub>2</sub>Mg<i><sub>n</sub></i> (<i>n</i> = 1–15) Clusters

Here, by utilizing crystal structure analysis through the particle swarm optimization (CALYPSO) structural searching method with density functional theory (DFT), we investigate the systemic structures and electronic properties of Ca<sub>2</sub>Mg<i><sub>n</sub></i>...

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Bibliographic Details
Main Authors: Chenggang Li, Yingqi Cui, Hao Tian, Baozeng Ren, Qingyang Li, Yuanyuan Li, Hang Yang
Format: Article
Language:English
Published: MDPI AG 2022-05-01
Series:Nanomaterials
Subjects:
CALYPSO
DFT
stability
Ca<sub>2</sub>Mg<i><sub>n</sub></i> clusters
Online Access:https://www.mdpi.com/2079-4991/12/10/1654

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