Systematic Theoretical Study on Structural, Stability, Electronic, and Spectral Properties of Si2MgnQ (Q = 0, ±1; n = 1–11) Clusters of Silicon-Magnesium Sensor Material

Systematic Theoretical Study on Structural, Stability, Electronic, and Spectral Properties of Si2MgnQ (Q = 0, ±1; n = 1–11) Clusters of Silicon-Magnesium Sensor Material

By using CALYPSO searching method and Density Functional Theory (DFT) method at the B3LYP/6-311G (d) level of cluster method, a systematic study of the structures, stabilities, electronic and spectral properties of Si2MgnQ (n = 1–11; Q = 0, ±1) clusters of silicon-magnesium sensor material, is perfo...

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Bibliographic Details
Main Authors: Ben-Chao Zhu, Ping-Ji Deng, Lu Zeng
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-11-01
Series:Frontiers in Chemistry
Subjects:
silicon-magnesium sensor material
Si2Mgn0,±1 clusters
geometrical structures
electronic properties
spectral properties
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00771/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2019.00771/full

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