Electronic structure of twisted and planar rubrene molecules: a density functional study
Author:
Affiliation:
1. Physics Department
2. Bhairab Ganguly College
3. Kolkata-700056
4. India
5. Saha Institute of Nuclear Physics
6. Kolkata – 700064
7. Adjunct Professor at Department of Physics
8. B. R. Ambedkar Bihar University
Abstract
X-ray absorption spectra (XAS), the density of states (DOS) and the electron density distribution of the HOMO and LUMO for flat and twisted rubrene molecules have been calculated using density functional theory (DFT).
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP02318B
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