title: Static and Dynamic Energetic Disorders in the C60, PC61BM, C70, and PC71BM Fullerenes.
abstract: We use a combination of molecular dynamics simulations and density functional theory calculations to investigate the energetic disorder in fullerene systems. We show that the energetic disorder evaluated from an ensemble average contains contributions of both static origin (time-independent, due to loose packing) and dynamic origin (time-dependent, due to electron-vibration interactions). In order to differentiate between these two contributions, we compare the results obtained from an ensemble average approach with those derived from a time average approach. It is found that in both amorphous C60 and C70 bulk systems, the degrees of static and dynamic disorder are comparable, while in the amorphous PC61BM and PC71BM systems, static disorder is about twice as large as dynamic disorder.
authors.affiliation: School of Chemistry and Biochemistry & Center for Organic Photonics and Electronics, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States.
authors.forename: Naga Rajesh
authors.initials: NR
authors.lastname: Tummala
authors.affiliation: School of Chemistry and Biochemistry & Center for Organic Photonics and Electronics, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States.
authors.forename: Zilong
authors.initials: Z
authors.lastname: Zheng
authors.affiliation: Department of Chemistry, King Abdulaziz University , Jeddah 21589, Kingdom of Saudi Arabia.
authors.forename: Saadullah G
authors.initials: SG
authors.lastname: Aziz
authors.affiliation: School of Chemistry and Biochemistry & Center for Organic Photonics and Electronics, Georgia Institute of Technology , Atlanta, Georgia 30332-0400, United States.
authors.forename: Veaceslav
authors.initials: V
authors.lastname: Coropceanu
authors.affiliation: Solar and Photovoltaics Engineering Research Center, Division of Physical Science and Engineering, King Abdullah University of Science and Technology , Thuwal 23955-6900, Kingdom of Saudi Arabia.
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Brédas
keywords: QM/MM; dynamic disorder; polarization energy; static disorder