Static and Dynamic Energetic Disorders in the C 60 , PC 61 BM, C 70 , and PC 71 BM Fullerenes

Handle URI:
http://hdl.handle.net/10754/594303
Title:
Static and Dynamic Energetic Disorders in the C 60 , PC 61 BM, C 70 , and PC 71 BM Fullerenes
Authors:
Tummala, Naga Rajesh; Zheng, Zilong; Aziz, Saadullah G.; Coropceanu, Veaceslav; Brédas, Jean Luc
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. © 2015 American Chemical Society.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Solar and Photovoltaic Engineering Research Center (SPERC)
Citation:
Tummala 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.
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry Letters
Issue Date:
17-Sep-2015
DOI:
10.1021/acs.jpclett.5b01709
Type:
Article
ISSN:
1948-7185
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Solar and Photovoltaic Engineering Research Center (SPERC)

Full metadata record

DC FieldValue Language
dc.contributor.authorTummala, Naga Rajeshen
dc.contributor.authorZheng, Zilongen
dc.contributor.authorAziz, Saadullah G.en
dc.contributor.authorCoropceanu, Veaceslaven
dc.contributor.authorBrédas, Jean Lucen
dc.date.accessioned2016-01-19T14:45:36Zen
dc.date.available2016-01-19T14:45:36Zen
dc.date.issued2015-09-17en
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.en
dc.identifier.issn1948-7185en
dc.identifier.doi10.1021/acs.jpclett.5b01709en
dc.identifier.urihttp://hdl.handle.net/10754/594303en
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.en
dc.publisherAmerican Chemical Society (ACS)en
dc.subjectdynamic disorderen
dc.subjectpolarization energyen
dc.subjectQM/MMen
dc.subjectstatic disorderen
dc.titleStatic and Dynamic Energetic Disorders in the C 60 , PC 61 BM, C 70 , and PC 71 BM Fullerenesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.identifier.journalThe Journal of Physical Chemistry Lettersen
dc.contributor.institutionSchool of Chemistry and Biochemistry, Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA, United Statesen
dc.contributor.institutionDepartment of Chemistry, King Abdulaziz University, Jeddah, Saudi Arabiaen
kaust.authorBredas, Jean-Lucen
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