Static and Dynamic Energetic Disorders in the C 60 , PC 61 BM, C 70 , and PC 71 BM Fullerenes
KAUST DepartmentKAUST Solar Center (KSC)
Materials Science and Engineering Program
Physical Sciences and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/594303
MetadataShow full item record
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)
- Influence of Molecular Shape on Solid-State Packing in Disordered PC61BM and PC71BM Fullerenes.
- Authors: Williams M, Tummala NR, Aziz SG, Risko C, Brédas JL
- Issue date: 2014 Oct 2
- Physicochemical insights in supramolecular interaction of fullerenes C60 and C70 with a monoporphyrin in presence of silver nanoparticles.
- Authors: Mitra R, Chattopadhyay S, Bhattacharya S
- Issue date: 2012 Apr
- QM/MM Study of Static and Dynamic Energetic Disorder in the Emission Layer of an Organic Light-Emitting Diode.
- Authors: de Silva P, Van Voorhis T
- Issue date: 2018 Mar 15
- Reactions of fullerenes with reactive methylene organophosphorus reagents: efficient synthesis of organophosphorus group substituted C60 and C70 derivatives.
- Authors: Yin JJ, Jin LM, Liu RL, Li QN, Fan CH, Li Y, Li WX, Chen QY
- Issue date: 2006 Mar 17
- Spectroscopic and theoretical insights on effective and selective non-covalent binding between fullerenes (C60 and C70) and a designed diporphyrin in solution.
- Authors: Mukherjee S, Bauri AK, Bhattacharya S
- Issue date: 2013 Nov