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Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be 2 Mg n Q (Q = 0, −1; n = 1–11) clusters DFT study
Author(s) -
Zeng Lu,
Deng PingJi,
Bi Jie,
Zhu BenChao
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26359
Subject(s) - density functional theory , chemistry , crystallography , beryllium , cluster (spacecraft) , natural bond orbital , raman spectroscopy , atomic orbital , magnesium , atomic physics , molecular orbital , bond dissociation energy , atom (system on chip) , computational chemistry , molecule , physics , dissociation (chemistry) , electron , organic chemistry , quantum mechanics , computer science , embedded system , optics , programming language
Using CALYPSO method to search new structures of neutral and anionic beryllium‐doped magnesium clusters followed by density functional theory (DFT) calculations, an extensive study of the structures, electronic and spectral properties of Be 2 Mg n Q (Q = 0, −1; n = 2–11) clusters is performed. Based on the structural optimization, it is found that the Be 2 Mg n Q (Q = 0, −1) clusters are shown by tetrahedral‐based geometries at n = 2–6 and tower‐like‐based geometries at n = 7–11. The calculations of stability indicate that Be 2 Mg 5 Q=0 , Be 2 Mg 5 Q=−1 , and Be 2 Mg 8 Q=−1 clusters are “magic” clusters with high stability. The NCP shows that the charges are transferred from Mg atoms to Be atoms. The s‐ and p‐orbitals interactions of Mg and Be atoms are main responsible for their NEC. In particular, chemical bond analysis including molecular orbitals (MOs) and chemical bonding composition for magic clusters to further study their stability. The results confirmed that the high stability of these clusters is due to the interactions between the Be atom and the Mg 5 or Mg 8 host. Finally, theoretical calculations of infrared and Raman spectra of the ground state of Be 2 Mg n Q (Q = 0, −1; n = 1–11) clusters were performed, which will be absolutely useful for future experiments to identify these clusters.