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A DFT study on structure, stability, and optical property of fullerenols

✍ Scribed by Li, Xiao-Jun; Yang, Xiao-Hui; Song, Li-Mei; Ren, Hong-Jiang; Tao, Tian-Zun

Book ID
120634846
Publisher
Springer
Year
2012
Tongue
English
Weight
742 KB
Volume
24
Category
Article
ISSN
1040-0400

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## Abstract Density functional theory (DFT) calculations at the B3LYP/aug‐cc‐pVDZ level have been carried out to study the geometry and electronic structures, stability, sensitivity and band gap of the possible isomers of aminonitropyrazole‐2‐oxides. Kamlet‐Jacob equations were used to determine th