TY  - INPR
A1  - Megow, Jörg
A1  - Körzdörfer, Thomas
A1  - Renger, Thomas
A1  - Sparenberg, Mino
A1  - Blumstengel, Sylke
A1  - May, Volkhard
T1  - Reply to "Comment on 'Calculating Optical Absorption Spectra of Thin Polycrystalline Organic Films: Structural Disorder and Site-Dependent van der Waals Interaction"
T2  - The journal of physical chemistry : C, Nanomaterials and interfaces
Y1  - 2015
U6  - https://doi.org/10.1021/acs.jpcc.5b05536
SN  - 1932-7447
VL  - 119
IS  - 32
SP  - 18818
EP  - 18820
PB  - American Chemical Society
CY  - Washington
ER  - 
TY  - JOUR
A1  - Megow, Jörg
A1  - Körzdörfer, Thomas
A1  - Renger, Thomas
A1  - Sparenberg, Mino
A1  - Blumstengel, Sylke
A1  - Henneberger, Fritz
A1  - May, Volkhard
T1  - Calculating Optical Absorption Spectra of Thin Polycrystalline Organic Films: Structural Disorder and Site-Dependent van der Waals Interaction
JF  - The journal of physical chemistry : C, Nanomaterials and interfaces
N2  - We propose a new approach for calculating the change of the absorption spectrum of a molecule when moved from the gas phase to a crystalline morphology. The so-called gas-to-crystal shift Delta epsilon(m) is mainly caused by dispersion effects and depends sensitively on the molecules specific position in the nanoscopic setting. Using an extended dipole approximation, we are able to divide Delta epsilon(m)= -QW(m) in two factors, where Q depends only on the molecular species and accounts for all nonresonant electronic transitions contributing to the dispersion while W-m is a geometry factor expressing the site dependence of the shift in a given molecular structure. The ability of our approach to predict absorption spectra is demonstrated using the example of polycrystalline films of 3,4,9,10-perylenetetracarboxylic diimide (PTCDI).
Y1  - 2015
U6  - https://doi.org/10.1021/acs.jpcc.5b01587
SN  - 1932-7447
VL  - 119
IS  - 10
SP  - 5747
EP  - 5751
PB  - American Chemical Society
CY  - Washington
ER  -