2006
DOI: 10.1063/1.2209197
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Polarizability of phthalocyanine based molecular systems: A first-principles electronic structure study

Abstract: A first-principles electronic structure study is performed to determine the optical and static polarizability tensors of various phthalocyanine ͑Pc͒ derived molecules, including H 2 Pc, CuPc, and MgPc. It is found that the dominant contribution to the polarizability is electronic in origin, and that the metal atoms only marginally enhance the polarizability. An analytical electrostatic model that relates the polarizability of an ellipsoid to its permittivity is then used to estimate the permittivity tensor of … Show more

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Cited by 32 publications
(40 citation statements)
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“…Both density shape parameters have been computed using the software package GAUS-SIAN (LC-BLYP/cc-pVTZ) [26]. They represent the geometry of the molecule and can be used to compute the polarizability ellipsoid [24]. The coefficients c i are analytically known.…”
Section: Effective Slit Approximationmentioning
confidence: 99%
“…Both density shape parameters have been computed using the software package GAUS-SIAN (LC-BLYP/cc-pVTZ) [26]. They represent the geometry of the molecule and can be used to compute the polarizability ellipsoid [24]. The coefficients c i are analytically known.…”
Section: Effective Slit Approximationmentioning
confidence: 99%
“…where ν is an attempt frequency in the order of Xe vibration frequencies (2·10 in-plane polarizability of Cu-Pc is more than a factor of 30 greater than that of Xe [24], and thus rationalizes the room temperature trapping of large, polarizable molecules.…”
mentioning
confidence: 99%
“…[7,9,12,16] Эти исследования проведены с исполь-зованием различных вариантов метода DFT с валентно двух-(VDZP, 6-31G(d)) и трехэкспонентными (VTZP) ба-зисами, дополненными поляризационными функциями. …”
Section: геометрическое строениеunclassified
“…В работе [9] представлены результаты расчета свойств молекул MgP, MgPz и MgPc в приближении PBE0/VTZP. Отличие приведенных в работе [9] величин межъядерных расстояний от наших данных не превышает 0.006 Å. Отклонение геометриче-ских параметров комплекса MgPc, полученных методом LDA/VDZP [7] с использованием остовных потенциалов на атомах Mg, N и C, от результатов настоящей работы не превышает 0.015 Å и 1.1º для длин связей и валентных углов, соответственно.…”
Section: геометрическое строениеunclassified
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