C70富勒烯的静态偶极极化率
Static dipole polarizability of C70 fullerene
摘要：
电子和振动的贡献C70富勒烯的静态偶极极化率确定使用有限场方法内的密度泛函形式主义。大极化高斯基集与扩散函数的增强和交换相关效应内的Perdew-Burke-Ernzerhof广义梯度近似（PBE-GGA）进行了描述。计算得到的C70的极化率为103埃^[3]，与实验值102埃^[3]非常吻合，并且完全由电子部分决定，振动的贡献可以忽略不计。C70和C60的极化率之比为1.26。在PBE泛函中仅用局部项（LDA）计算的极化率与用PBE-GGA获得的极化率的比较表明，LDA足以确定C70的静态偶极极化率。
英文摘要：
The electronic and vibrational contributions to the static dipole polarizability of C70 fullerene are determined using the finite-field method within the density functional formalism. Large polarized Gaussian basis sets augmented with diffuse functions are used and the exchange-correlation effects are described within the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA). The calculated polarizability of C70 is 103 Angstrom^3, in excellent agreement with the experimental value of 102 Angstrom^3, and is completely determined by the electronic part, vibrational contribution being negligible. The ratio of polarizabilities of C70 and C60 is 1.26. The comparison of polarizability calculated with only local terms (LDA) in the PBE functional to that obtained with PBE-GGA shows that LDA is sufficient to determine the static dipole polarizability of C70.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
