全电子密度泛函理论研究二十面体富勒烯从C60到C2160的静态介电响应
Static dielectric response of icosahedral fullerenes from C60 to C2160 by an all electron density functional theory
摘要：
用全电子密度泛函方法研究了C60、C180、C240、C540、C720、C960、C1500和C2160富勒烯的静态介电响应。首先，用有限场方法，采用每个原子35个基函数的高斯基组，确定了C60、C180、C240和C540的屏蔽极化率。在第二组计算中，未屏蔽的极化率计算富勒烯C60至C2160从自洽Kohn-Sham轨道和本征值，使用sum-over-states方法。近似屏蔽极化率，通过应用线性响应理论内确定的校正得到的有限场极化率表现出良好的一致性。C2160中每个原子的静态偶极极化率（4埃^[3]）比C60中的静态偶极极化率（1. 344埃^[3]）大3倍。我们的研究结果减少了先前用于描述富勒烯介电响应的各种理论模型的不确定性，并表明量子尺寸对极化率的影响明显小于先前的想法。
英文摘要：
The static dielectric response of C60, C180, C240, C540, C720, C960, C1500, and C2160 fullerenes is characterized by an all-electron density-functional method. First, the screened polarizabilities of C60, C180, C240, and C540, are determined by the finite-field method using Gaussian basis set containing 35 basis functions per atom. In the second set of calculations, the unscreened polarizabilities are calculated for fullerenes C60 through C2160 from the self-consistent Kohn-Sham orbitals and eigen-values using the sum-over-states method. The approximate screened polarizabilities, obtained by applying a correction determined within linear response theory show excellent agreement with the finite-field polarizabilities. The static dipole polarizability per atom in C2160 is (4 Angstrom^3) three times larger than that in C60 (1.344 Angstrom^3). Our results reduce the uncertainty in various theoretical models used previously to describe the dielectric response of fullerenes and show that quantum size effects in polarizability are significantly smaller than previously thought.
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