Size-scaling of the polarizability of tubular fullerenes investigated with time-

2020-02-15 10:24:02

current density results functional dependent

责任者: van Faassen, M.;Jensen, L.;Berger, J.A.;de Boeij, P.L. 单位: Theor. chem., Rijksuniv. Groningen, Belgium 来源出处: Chemical Physics Letters(Chem. Phys. Lett. (Netherlands)),11 Sept. 2004,395(4-6):274-8 摘要: We present a study of the static polarizability for the tubular fullerenes C60+i×10, where i=0-5, and the closely related [5,5] carbon nanotube, using time-dependent (current)-density-functional theory. Comparing the results obtained within the conventional adiabatic local-density approximation with those obtained using the Vignale-Kohn current-dependent exchange-correlation functional it is found that the extra long-range exchange-correlation effects described by the current-density functional are important to consider, especially for the longest fullerenes. For all systems studied the current-density functional results are in good agreement with experiment, and the agreement with available ab initio self-consistent-field results and results from a point-dipole interaction model is much better than when using the adiabatic local-density functional 关键词: carbon nanotubes;density functional theory;fullerenes;polarisability;size-scaling;tubular fullerene polarizability;time-dependent (current)-density-functional theory;static polarizability;C60;C70;C80;C90;C100;C110;carbon nanotube;Vignale-Kohn current-dependent exchange-correlation functional;long-range exchange-correlation effects;ab initio self-consistent-field results;point-dipole interaction model;adiabatic local-density functional;C