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Reentrant semiconducting behavior in polymerized fullerite structures with increasing sp-carbon content.
J Phys Condens Matter
June 2024
Departamento de Química and CICECO, Universidade de Aveiro, 3810-193 Aveiro, Portugal.
The electronic behavior of polymerized fullerite structures, ranging from one-dimensional to three-dimensional polymers, was studied using density functional theory with the hybrid Heyd-Scuseria-Ernzerhof functional and a 6-31G(d,p) basis set. The bandgap across these structures decreases with the rise of sp-carbon content until metallic behavior is observed. A further increase induces a reopening of the bandgap, revealing a reentrant semiconducting behavior in this class of materials.
View Article and Find Full Text PDFToward the Ultra-incompressible Carbon Materials. Computational Simulation and Experimental Observation.
J Phys Chem Lett
June 2015
†Technological Institute for Superhard and Novel Carbon Materials, 7a Centralnaya Street, Troitsk, Moscow, 142190, Russian Federation.
The common opinion that diamond is the stiffest material is disproved by a number of experimental studies where the fabrication of carbon materials based on polymerized fullerenes with outstanding mechanical stiffness was reported. Here we investigated the nature of this unusual effect. We present a model constituted of compressed polymerized fullerite clusters implemented in a diamond matrix with bulk modulus B0 much higher than that of diamond.
View Article and Find Full Text PDFContinuous transformations of C60 crystals: polymorphs, polymers, and the ideal strength of fullerites.
J Phys Condens Matter
October 2013
Department of Physics, Laboratory for Thin Films Nanosystems and Nanometrology-LTFN, Aristotle University of Thessaloniki, GR-54124 Thessaloniki, Greece.
Application of pressure is a versatile method to tailor the properties of organic semiconductors. For example, it is known that high pressure can transform C60 face-centred-cubic (FCC) crystals to polymer structures with inter-molecular bonds. Here we use first-principles calculations to describe continuous crystalline transformation paths that include the FCC and polymer structures as distinct local energy minima.
View Article and Find Full Text PDFPolystyrene microgel amphiphiles with maltohexaose. Synthesis, characterization, and potential applications.
Biomacromolecules
May 2006
National Institute of Advanced Industrial Science and Technology (AIST), Sapporo, 062-8517 Japan.
4-Vinylbenzyl maltohexaoside peracetate (1) was copolymerized with divinylbenzene (DVB) using 1-phenyl-1-(2',2',6',6'-tetramethyl-1'-piperidinyloxy)ethane (2) in m-xylene. The copolymerizations were performed at 138 degrees C for 20 h using the mole fraction of 1 in the total feed of 1 and DVB (F1: [1]/[1]+[DVB]) varying from 0.11 to 0.
View Article and Find Full Text PDFWe study the shock-induced phase transformation from fullerite to a dense amorphous carbon phase by tight-binding molecular dynamics. For increasing hydrostatic pressures P, the C60 cages are found to polymerize at P<10 GPa, to break at P approximately 40 GPa, and to slowly collapse further at P>40 GPa. By contrast, in the presence of additional shear stresses, the cages are destroyed at much lower pressures (P<30 GPa).
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