Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5393882 | Computational and Theoretical Chemistry | 2014 | 9 Pages |
Abstract
The structures and stabilities of the neutral, positive/negative charged Mg-doped boron clusters, i.e., MgBn±m (n = 1-7 and m = 0, 1), have been studied at the UB3LYP/6-311+G* level. Several possible multiplicities of each cluster were tried to determine the most stable structure among the isomers. The average binding energy, fragmentation energy, second order energy difference, adiabatic ionization potential (AIP) and adiabatic electron affinity (AEA) were determined.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yang-Yang Wu, Feng-Qi Zhao, Xue-Hai Ju,