Density functional study on the electronic properties, polarizabilities, NICS values, and absorption spectra of fluorinated fullerene derivative C₆₀F₁₇CF₃

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• 作者：Chunmei Tang ; ^{tcmnj@163.com} ; Weihua Zhu ; Hua Zou ; Aimei Zhang ; Jiangfeng Gong ; Chengjun Tao
• 关键词：C60 ; C60F18 ; C60F17CF3 ; Fullerene ; Density functional
• 刊名：Computational and Theoretical Chemistry
• 出版年：2012
• 期刊代码：pc22_2210271X
• 类别：ch
• 出版时间：1 July, 2012
• 卷：991
• 期：Complete
• 页码：154-160
• 文件大小：595 K

摘要

Electronic structures, polarizabilities, NICS values, and absorption spectra of the fluorinated fullerene derivative C₆₀F₁₇CF₃ have been systematically studied by density functional theory. The large E_g (2.39 eV) between HOMO and LUMO and the strong aromatic character (with NICS 鈭?.25 ppm) of C₆₀F₁₇CF₃ indicate it posses high stability. Further investigations show that C₆₀F₁₇CF₃ could be excellent electron acceptors for potential photonic/photovoltaic applications in consequence of its large VIP (8.78 eV). The density of states and frontier molecular orbitals are also calculated, which present that HOMOs and LUMOs are mainly distributed in the tortoise shell subunit of C₆₀F₁₇CF₃, and the influence from F and CF₃ is secondary. Our calculations shows that the absorption spectra of C₆₀F₁₇CF₃ structure is distorted by the F and CF₃ addition and the optical gaps of C₆₀F₁₇CF₃ is red shifted relative to that of C₆₀. The attached F and CF₃ in C₆₀F₁₇CF₃ greatly change the cage and disrupt aromatic rings, which lead to stronger aromatic character of itself than that of C₆₀. In addition, the static linear polarizability 伪 and first-order hyperpolarizability 尾₀ for C₆₀F₁₇CF₃ are significantly larger than those of C₆₀ because of its lower symmetric structures and high delocalization of p electrons.