C-60 structures: Structural, electronic and elastic properties
authors Laranjeira, J; Marques, L
nationality International
author keywords Fullerene polymers; DFT calculations; Electronic density of states; Bulk moduli
abstract A systematic investigation, using density functional theory (DFT) methods, of the physical properties of onedimensional (1D), two-dimensional (2D) and three-dimensional (3D) pressure-induced polymerized C-60 structures, was performed. The optimized crystal structures, the electronic density of states (DOS) and the bulk moduli B-0 were calculated for such polymerized structures, showing how these properties change with the degree of polymerization and providing an overview of the properties of this class of materials. The increasing number of intermolecular bonds, across the low-dimensional polymers, induces a decrease of the electronic bandgap, which in turn vanishes for the metallic 3D polymers. The compressibility behavior of these materials also shows a monotonous dependence on the degree of polymerization: the rise in the number of polymeric bonds induces an expected increase of the bulk modulus. From semiconducting to metallic and from soft to lowcompressibility, this class of materials is shown to display an enormous range of electronic and elastic properties.
publisher ELSEVIER
issn 2352-4928
year published 2020
volume 23
digital object identifier (doi) 10.1016/j.mtcomm.2020.100906
web of science category Materials Science, Multidisciplinary
subject category Materials Science
unique article identifier WOS:000536946700003
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journal impact factor 2.678
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category normalized journal impact factor percentile 52.07
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