Static and Dynamic Energetic Disorders in the C60, PC61BM, C70, and PC71BM Fullerenes

Naga Rajesh Tummala, Zilong Zheng, Saadullah G. Aziz, Veaceslav Coropceanu, Jean Luc Brédas

Research output: Contribution to journalArticlepeer-review

85 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)3657-3662
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume6
Issue number18
DOIs
StatePublished - Sep 17 2015
Externally publishedYes

Keywords

  • QM/MM
  • dynamic disorder
  • polarization energy
  • static disorder

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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