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Polarizable Atomistic Calculation of Site Energy Disorder in Amorphous Alq 3
Author(s) -
Nagata Yuki
Publication year - 2010
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900648
Subject(s) - polarizability , amorphous solid , molecular dynamics , ab initio , ab initio quantum chemistry methods , chemical physics , molecular physics , materials science , computational chemistry , chemistry , molecule , crystallography , organic chemistry
A polarizable molecular dynamics simulation and calculation scheme for site energy disorder is presented in amorphous tris(8‐hydroxyquinolinato)aluminum (Alq 3 ) by means of the charge response kernel (CRK) method. The CRK fit to the electrostatic potential and the tight‐binding approximation are introduced, which enables modeling of the polarizable electrostatic interaction for a large molecule systematically from an ab initio calculation. The site energy disorder for electron and hole transfers is calculated in amorphous Alq 3 and the effect of the polarization on the site energy disorder is discussed.