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dc.contributor.authorTummala, Naga Rajesh
dc.contributor.authorZheng, Zilong
dc.contributor.authorAziz, Saadullah G.
dc.contributor.authorCoropceanu, Veaceslav
dc.contributor.authorBredas, Jean-Luc
dc.date.accessioned2016-01-19T14:45:36Z
dc.date.available2016-01-19T14:45:36Z
dc.date.issued2015-09-04
dc.identifier.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.
dc.identifier.issn1948-7185
dc.identifier.pmid26722738
dc.identifier.doi10.1021/acs.jpclett.5b01709
dc.identifier.urihttp://hdl.handle.net/10754/594303
dc.description.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.
dc.publisherAmerican Chemical Society (ACS)
dc.subjectdynamic disorder
dc.subjectpolarization energy
dc.subjectQM/MM
dc.subjectstatic disorder
dc.titleStatic and Dynamic Energetic Disorders in the C 60 , PC 61 BM, C 70 , and PC 71 BM Fullerenes
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materials
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalThe Journal of Physical Chemistry Letters
dc.contributor.institutionSchool of Chemistry and Biochemistry, Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA, United States
dc.contributor.institutionDepartment of Chemistry, King Abdulaziz University, Jeddah, Saudi Arabia
kaust.personBredas, Jean-Luc
dc.date.published-online2015-09-04
dc.date.published-print2015-09-17


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