resumo
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.
palavras-chave
HIGH-PRESSURE; FULLERENE; POLYMERS; PHASES
categoria
Materials Science
autores
Laranjeira, J; Marques, L
nossos autores
Leonel Marques Vitorino Joaquim
Professor AuxiliarProjectos
agradecimentos
This work was supported by the projects POCI-01-0145-FEDER-031326 financed by the Portuguese Foundation for Science and Technology (FCT) and co-financed by FEDER. CICECO-Aveiro Institute of Materials, FCT Ref. UID/CTM/50011/2019, financed by national funds through the FCT/MCTES and IF/00894/2015 finances by FCT. J. Laranjeira acknowledges a PhD grant from FCT (SFRH/BD/139327/2018)