C-60 structures: Structural, electronic and elastic properties

authors	Laranjeira, J; Marques, L
nationality	International
journal	MATERIALS TODAY COMMUNICATIONS
author keywords	Fullerene polymers; DFT calculations; Electronic density of states; Bulk moduli
keywords	HIGH-PRESSURE; FULLERENE; POLYMERS; PHASES
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