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Fullerene
About: Fullerene is a research topic. Over the lifetime, 12723 publications have been published within this topic receiving 359173 citations.
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TL;DR: In this article, a guideline for designing boron nitride (BN) and carbon (C) nanocage fullerene materials with various atomic structures and properties can be obtained by various synthesis methods.
257 citations
TL;DR: The intercalated blends, which exhibit optimal solar-cell performance at 1:4 polymer:fullerene by weight, have better photoluminescence quenching and lower absorption than the nonintercalations, which optimize at1.1:1.
Abstract: We demonstrate that intercalation of fullerene derivatives between the side chains of conjugated polymers can be controlled by adjusting the fullerene size and compare the properties of intercalated and nonintercalated poly(2,5-bis(3-hexadecylthiophen-2-yl)thieno[3,2-b]thiophene (pBTTT):fullerene blends. The intercalated blends, which exhibit optimal solar-cell performance at 1:4 polymer:fullerene by weight, have better photoluminescence quenching and lower absorption than the nonintercalated blends, which optimize at 1:1. Understanding how intercalation affects performance will enable more effective design of polymer:fullerene solar cells.
256 citations
TL;DR: Close- packed bundles of subnanometre-diameter sp(3)-bonded carbon threads capped with hydrogen, crystalline in two dimensions and short-range ordered in the third promise extraordinary properties such as strength and stiffness higher than that of sp(2) carbon nanotubes or conventional high-strength polymers.
Abstract: Low-dimensional carbon nanomaterials such as fullerenes, nanotubes, graphene and diamondoids have extraordinary physical and chemical properties. Compression-induced polymerization of aromatic molecules could provide a viable synthetic route to ordered carbon nanomaterials, but despite almost a century of study this approach has produced only amorphous products. Here we report recovery to ambient pressure of macroscopic quantities of a crystalline one- dimensional sp(3) carbon nanomaterial formed by high-pressure solid-state reaction of benzene. X-ray and neutron diffraction, Raman spectroscopy, solid-state NMR, transmission electron microscopy and first-principles calculations reveal close- packed bundles of subnanometre-diameter sp(3)-bonded carbon threads capped with hydrogen, crystalline in two dimensions and short-range ordered in the third. These nanothreads promise extraordinary properties such as strength and stiffness higher than that of sp(2) carbon nanotubes or conventional high-strength polymers. They may be the first member of a new class of ordered sp(3) nanomaterials synthesized by kinetic control of high-pressure solid-state reactions.
255 citations
TL;DR: This review article provides a comprehensive coverage on the mechanochemical reactions of fullerenes, carbon nanotubes and graphite, including dimerizations and trimerizations, nucleophilic additions, 1,3-dipolar cycloadditions, Diels-Alder reactions, radical additions, oxidations, etc.
Abstract: The low or lack of solubility of fullerenes, carbon nanotubes and graphene/graphite in organic solvents and water severely hampers the study of their chemical functionalizations and practical applications. Covalent and noncovalent functionalizations of fullerenes and related materials via mechanochemistry seem appealing to tackle these problems. In this review article, we provide a comprehensive coverage on the mechanochemical reactions of fullerenes, carbon nanotubes and graphite, including dimerizations and trimerizations, nucleophilic additions, 1,3-dipolar cycloadditions, Diels–Alder reactions, [2 + 1] cycloadditions of carbenes and nitrenes, radical additions, oxidations, etc. It is intriguing to find that some reactions of fullerenes can only proceed under solvent-free conditions or undergo different reaction pathways from those of the liquid-phase counterparts to generate completely different products. We also present the application of the mechanical milling technique to complex formation, nanocomposite formation and enhanced hydrogen storage of carbon-related materials.
253 citations
TL;DR: The development of a ReaxFF reactive potential that can accurately describe the chemistry and dynamics of carbon condensed phases and the results obtained on fullerene fragmentation provide an important step toward the full computational chemical modeling of coal pyrolysis, soot incandescence, high temperature erosion of graphitic rocket nozzles, and ablation of carbon-based spacecraft materials during atmospheric reentry.
Abstract: In this article, we report the development of a ReaxFF reactive potential that can accurately describe the chemistry and dynamics of carbon condensed phases. Density functional theory (DFT)-based calculations were performed to obtain the equation of state for graphite and diamond and the formation energies of defects in graphene and amorphous phases from fullerenes. The DFT data were used to reparametrize ReaxFFCHO, resulting in a new potential called ReaxFFC-2013. ReaxFFC-2013 accurately predicts the atomization energy of graphite and closely reproduces the DFT-based energy difference between graphite and diamond, and the barrier for transition from graphite to diamond. ReaxFFC-2013 also accurately predicts the DFT-based energy barrier for Stone–Wales transformation in a C60(Ih) fullerene through the concerted rotation of a C2 unit. Later, MD simulations of a C180 fullerene using ReaxFFC-2013 suggested that the thermal fragmentation of these giant fullerenes is an exponential function of time. An Arrheni...
251 citations