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Ab initio prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties

✍ Scribed by Yang, Xiaobao; Ding, Yi; Ni, Jun

Book ID
125810419
Publisher
The American Physical Society
Year
2008
Tongue
English
Weight
334 KB
Volume
77
Category
Article
ISSN
1098-0121

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## Abstract The lowest‐energy structures and electronic properties of the BLi__~n~__ (__n__ = 1–7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the aug‐cc‐pVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rath