English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

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 Si 2Mg    n    Q( n  = 1–11;  Q  = 0, ±1) clusters of silicon-magnesium sensor material, is performed. According to the calculations, it was found that when  n  > 4, most stable isomers in Si 2Mg    n    Q( n  = 1–11;  Q  = 0, ±1) clusters of silicon-magnesium sensor material are three-dimensional structures. Interestingly, although large size Si 2Mg    n    Qclusters show cage-like structures, silicon atoms are not in the center of the cage, but tend to the edge. The Si 2Mg    1  ,  5  ,  6  ,  8    -  1and Si 2Mg    13  ,  4  ,  7  ,  9  ,  10    +  1clusters obviously differ to their corresponding neutral structures, which are in good agreement with the calculated values of VIP, AIP, VEA, and AEA. |VIP-VEA| values reveal that the hardness of Si 2 Mg n  clusters decreases with the increase of magnesium atoms. The relative stabilities of neutral and charged Si 2Mg    n    Q( n  = 1–11;  Q  = 0, ±1) clusters of silicon-magnesium sensor material is analyzed by calculating the average binding energy, fragmentation energy, second-order energy difference and HOMO-LUMO gaps. The results reveal that the Si 2Mg    3    0, Si 2Mg    3    -  1, and Si 2Mg    3    +  1clusters have stronger stabilities than others. NCP and NEC analysis results show that the charges in Si 2Mg    n    Q( n  = 1–11;  Q  = 0, ±1) clusters of silicon-magnesium sensor material transfer from Mg atoms to Si atoms except for Si 2Mg    1    +  1, and strong sp hybridizations are presented in Si atoms of Si 2Mg    n    Qclusters. Finally, the infrared (IR) and Raman spectra of all ground state of Si 2Mg    n    Q( n  = 1–11;  Q  = 0, ±1) clusters of silicon magnesium sensor material are also discussed.

frontiers in chemistry

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