Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394545 | Computational and Theoretical Chemistry | 2012 | 7 Pages |
Abstract
⺠Geometric structures of (Al2O3)n (n = 1-7) clusters are obtained. ⺠Several new structures are derived with the degree of structural disorder increasing at large cluster size. ⺠Some isomers are nearly degenerate in energy. > Benchmark calculations reveal that the B3LYP/6-311 + G* method is reliable. ⺠The basis sets have great impact on relative stability of different structures.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Rong Li, Longjiu Cheng,