Stabilities, aromaticity, infrared spectra, and optical properties of exohedral fullerene derivatives C76X18(X = H, F, Cl, and Br)

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• 作者：Chunmei Tang (1)
  Shengwei Chen (1)
  Weihua Zhu (1)
  Aimei Zhang (1)
  Kaixiao Zhang (1)
  Mingyi Liu (1)
  
• 关键词：Molecular Physics and Chemical Physics
• 刊名：The European Physical Journal D - Atomic, Molecular and Optical Physics
• 出版年：2014
• 出版时间：February 2014
• 年：2014
• 卷：68
• 期：2
• 全文大小：494 KB
• 作者单位：Chunmei Tang (1)
  Shengwei Chen (1)
  Weihua Zhu (1)
  Aimei Zhang (1)
  Kaixiao Zhang (1)
  Mingyi Liu (1)
  
  1. College of Science, Hohai University, Nanjing, Jiangsu, 210098, P.R. China
  
• ISSN：1434-6079

文摘

Density functional study is performed on the stabilities, aromaticity, infrared spectra, and optical properties of exohedral fullerene derivatives C76X18(X = H, F, Cl, and Br). The bond dissociation energy and energy gap between HOMO and LUMO of C76H18 are larger than those of the isolated C76F18 and C76Cl18, indicating the possibility for synthesising C76H18 from the viewpoint of thermodynamics and kinetics. C76X18(X = H, F, Cl, and Br) show strong aromaticity, suggesting their stabilities are correlative with the conjugation. The tensors of static linear polarisabilities, mean static linear polarisabilities, polarisability anisotropy, and first-order hyperpolarisabilities of C76X18(X = F, Cl, and Br) increase as X goes from F to Br. We rationalise the nonlinear properties by studying the low-energy optical absorption band obtained by employing time-dependent density functional theory.