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Theoretical Study on Aluminum Oxide Cluster Anions A1 2 O x − (x=2−5) with Rhombus Structure
Author(s) -
Junxi Liang,
Yu Duan,
Fupeng Zhang,
Jun Bai,
Zhenhua Li,
Yu Li,
Qiong Su
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202003917
Subject(s) - rhombus , crystallography , cluster (spacecraft) , chemistry , atom (system on chip) , crystal structure , ion , stereochemistry , geometry , mathematics , organic chemistry , computer science , embedded system , programming language
The rhombus structure of small aluminum‐oxygen clusters anions, A1 2 O x − (x=2−5), were constructed using high‐accuracy quantum chemical calculations. Of the presented DFT‐D methods, M05‐2X, M06‐2X, and ωB97X‐D functionals are comparable to MP2 level to perform well for determination of the properties of the anionic clusters. The rhombus‐type Al 2 O 2 − cluster has a desired D 2h cyclic structural view. The most favored Al 2 O 3 − isomer is evolved from the D 2h cyclic Al 2 O 2 − structure generated by adding the third O atom to the Al atom. The Al 2 O 4 − with rhombus structure probably has two coexist low‐lying isomers, one symmetric D 2h and the other C 2v “twisted pair”, and stability of the former is in preference over that of the latter. The most probable Al 2 O 5 − structure would be made by replacing a terminal O atom of the symmetric D 2h A1 2 O 4 − with an O 2 unit. Consequently, structures of the most stable anionic clusters possess a rhombus character. Moreover, our findings also suggest that the more oxygen atoms the anionic cluster has, the more stable the structure is, and the stronger the H 2 O effect is. Beyond that, for the identified cluster anion with same degree of oxidation the symmetric structure becomes more stable with respect to the asymmetric analog, however, the H 2 O effect on the asymmetric geometry turns out to be predominant, in comparison with the symmetric case.