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Stability and Aromaticity of Some Superatomic Compounds Al 3 ‐X (X=F, LiF 2 , BeF 3 , BF 4 )
Author(s) -
Yu Angyang
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201702995
Subject(s) - aromaticity , ring (chemistry) , fluorine , crystallography , chemistry , atom (system on chip) , molecule , organic chemistry , computer science , embedded system
This work makes use of Al 3 clusters and fluorine atom or its superhalogens (LiF 2 , BeF 3 , BF 4 ) as the basic unit to design a new series of Aluminum clusters‐superatomic compounds Al 3 ‐X (X=F, LiF 2 , BeF 3 , BF 4 ) theoretically. The most stable orientation for Al 3 ‐F can be found when one of the aluminum atoms in Al 3 ring is adjacent to fluorine atom, whereas the best orientation between Al 3 and superhalogen (LiF 2 , BeF 3 or BF 4 ) exists when one of the aluminum atoms in Al 3 ring has the shortest distance with F−F bond in superhalogen (LiF 2 , BeF 3 or BF 4 ) ring. Large frontier molecular orbital energy gap and binding energy in these compunds, as well as Atoms‐In–Molecule theoretical analysis prove that there is good stability between Al 3 and fluorine atom or its superhalogens (LiF 2 , BeF 3 , BF 4 ). Additionally, aromaticity of Al 3 ‐X compound has been confirmed by means of Nucleus‐independent chemical shift (NICS) calculation of Al 3 ring in these compounds. This work can provide useful information for new materials synthesis, as well as fabrication of new superatomic compounds.