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A Study of Sn n Al Clusters by Density Functional Theory: Comparison with Their Anions and Cations
Author(s) -
Shi Shunping,
Deng Banglin,
Liu Yiliang,
He Jiuning,
Li Xia,
Jiang Gang,
Li Yong
Publication year - 2019
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201900137
Subject(s) - density functional theory , magnetic moment , electron affinity (data page) , adiabatic process , crystallography , chemistry , electron , ionization , atomic physics , ion , computational chemistry , physics , condensed matter physics , molecule , thermodynamics , organic chemistry , quantum mechanics
The atomic structures, stabilities, electronic structures, and magnetic moments of neutral and singly positively and negatively charged Sn n Al ( n = 1–10) clusters are calculated with B3LYP/SDD method in density functional theory. Detailed analyses are implemented to acquire the properties of Sn n Al (0, ±1) clusters, such as relative stabilities, electronic properties, natural population analyses, and magnetic moments. The calculation results show that the ground‐state structures of Sn 2 Al, Sn 7 Al, and Sn 8 Al clusters are different from those of Sn 3 , Sn 8 , and Sn 9 clusters, the variation trend of binding energies of Sn n + 1 and Sn n Al (0, ±1) coincides, and the small kinks are the same. It is found that the changing tendency of the vertical electron detachment energies (VDEs) of Sn n + 1 and Sn n Al (0, ±1) is almost consistent with that of the adiabatic electron affinities (AEAs), except Sn 8 Al. Furthermore, the adiabatic ionization potential energies (AIPs) of Sn n Al and Sn n + 1 clusters exhibit oscillatory behavior, but the variation trend of Sn n Al is contrary to that of Sn n + 1 from n = 1 to n = 7. The simulation results indicate that Sn n Al − and Sn n Al + display a similarity in the magnetic moments, when n = 1, 3, 4, 5, 6, 7, and 9. The charges are transferred from Al to Sn in Sn 1–4 Al.