Quantum Mechanical Investigations for the Interactions between Fullerene and Encapsulated Waters

Journal of the Korean Chemical Society

Ji Sun Kim¹  Chang Ho Shin¹  Sung Hyun Kim¹  Seung Joon Kim¹  So Yung Kang¹ 

关键词: Fullerene;    (H2O)n@C60 cluster;    DFT;    H-bond interaction;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The density functional theory (DFT) calculations on (H2O)n@C60, (n=1-10) complexes have been performed to elucidate hydrogen interaction between fullerene and water clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. We also compare the H-bond interaction between (H2O)n and (H2O)n@C60, (n=1-10) clusters.

【 授权许可】

Unknown