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>...
Main Authors: | , , , , , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2022-05-01
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Series: | Nanomaterials |
Subjects: | |
Online Access: | https://www.mdpi.com/2079-4991/12/10/1654 |