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