Ab initio electronic structure and correlations in pristine and potassium-doped molecular crystals of copper phthalocyanine

Electronic structure and correlations in pristine and potassium doped Cu-Phthalocyanine molecular crystals

The Electronic and Optical Properties of ‎Pristine, Fluorinated and Chlorinated ‎Pentacene Molecules: An ab-initio Study

   In This research the effect of fluorine and chlorine substituents on the electronic and opticalproperties of pentacene molecule have been investigated based on density functional theory as implemented in SIESTA code. The results show thatthe full replacement of hydrogen atoms with fluorine and chlorine in pentacene molecule, leads to ...

Intrinsic dielectric properties of phthalocyanine crystals: An ab initio investigation

Cu phthalocyanine CuPc based composites are expected to display high dielectric constants, of the order of several hundreds, based on recent experimental work. In an attempt to determine whether CuPc has a high dielectric constant intrinsically, and if so, in order to identify the circumstances under which such high dielectric constants could result, a systematic ab initio study is undertaken. ...

Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices.

Using first-principles calculations in the framework of density functional theory, we investigated the electronic and transport properties of metal(II)-phthalocyanine (M(II)Pc) systems, both in a single-molecule configuration and in a model device geometry. In particular, using copper(II)-Pc and manganese(II)-Pc as prototypical examples, we studied how electronic correlations on the central met...

An Ab initio Investigation of Pyrene Electronic Structure

Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an...