Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

被引：0

作者：

Mikołaj M. Mikołajczyk

Robert Zaleśny

Żaneta Czyżnikowska

Petr Toman

Jerzy Leszczynski

Wojciech Bartkowiak

机构：

[1] Wroclaw University of Technology,Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry

[2] Academy of Sciences of the Czech Republic,Institute of Macromolecular Chemistry

[3] Wroclaw Medical University,Department of Inorganic Chemistry, Faculty of Pharmacy

[4] Jackson State University,Interdisciplinary Center for Nanotoxicity, Department of Chemistry

来源：

Journal of Molecular Modeling | 2011年 / 17卷

关键词：

Charge-transfer integral; Density functional theory; Long-range corrected functionals; Organic electronics; Phthalocyanine;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

An assessment of several widely used exchange--correlation potentials in computing charge-transfer integrals is performed. In particular, we employ the recently proposed Coulomb-attenuated model which was proven by other authors to improve upon conventional functionals in the case of charge-transfer excitations. For further validation, two distinct approaches to compute the property in question are compared for a phthalocyanine dimer.

引用

页码：2143 / 2149

页数：6

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