Document Details Document Type : Article In Journal  Document Title : Packing and Disorder in Substituted Fullerenes Packing and Disorder in Substituted Fullerenes   Document Language : English  Abstract : Fullerenes are ubiquitous as electron-acceptor and electron-transport materials in organic solar cells. Recent synthetic strategies to improve the solubility and electronic characteristics of these molecules have translated into a tremendous increase in the variety of derivatives employed in these applications. Here, we use molecular dynamics (MD) simulations to examine the impact of going from monoadducts to bis- and tris-adducts on the structural, cohesive, and packing characteristics of [6,6]-phenyl-C-60-butyric acid methyl ester (PCBM) and indene-C-60. The packing configurations obtained at the MD level then serve as input for density functional theory calculations that examine the solid-state energetic disorder (distribution of site energies) as a function of chemical substitution. The variations in structural and site-energy disorders reflect the fundamental materials differences among the derivatives and impact the performance of these materials in thin-film electronic devices.  ISSN : 1932-7447  Journal Name : JOURNAL OF PHYSICAL CHEMISTRY C  Volume : 120  Issue Number : 31  Publishing Year : 1437 AH 2016 AD  Article Type : Article  Added Date : Thursday, August 3, 2017  Researchers Researcher Name (Arabic) Researcher Name (English) Researcher Type Dr Grade Email N Tummala Tummala, N Researcher     S Elroby Elroby, S Researcher     S Aziz Aziz, S Researcher     Files File Name Type Description  42447.pdf pdf   Back To Researches Page