Static and Dynamic Energetic Disorders in the C 60 , PC 61 BM, C 70 , and PC 71 BM Fullerenes
KAUST DepartmentKAUST Solar Center (KSC)
Laboratory for Computational and Theoretical Chemistry of Advanced Materials
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2015-09-04
Print Publication Date2015-09-17
Permanent link to this recordhttp://hdl.handle.net/10754/594303
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AbstractWe 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. © 2015 American Chemical Society.
CitationTummala NR, Zheng Z, Aziz SG, Coropceanu V, Brédas J-L (2015) Static and Dynamic Energetic Disorders in the C 60 , PC 61 BM, C 70 , and PC 71 BM Fullerenes . The Journal of Physical Chemistry Letters 6: 3657–3662. Available: http://dx.doi.org/10.1021/acs.jpclett.5b01709.
PublisherAmerican Chemical Society (ACS)