Three-dimensional C-60 polymers with ordered binary-alloy-type structures

authors	Laranjeira, J; Marques, L; Fortunato, NM; Melle-Franco, M; Strutynski, K; Barroso, M
nationality	International
journal	CARBON
author keywords	DFT calculations; Fullerene polymers; Ordered binary-alloy structures
keywords	CENTERED-CUBIC LATTICE; ELECTRONIC-STRUCTURE; GROUND-STATE; CARBON; PHASE; PRESSURE; FULLERENES; STABILITY; FULLERITE
abstract	Three-dimensional (3D) C-60 polymer structures with each molecule in one of the two standard orientations, A or B, and analogue to ordered binary-alloy-type structures - AuCuI, Au3Cu, CuPt, "A(2)B(2)"-, have been investigated by first principles density functional theory (DFT) methods. In all the studied structures, 56/56 2 + 2 cycloaddition polymeric bonds are formed between differently oriented neighboring molecules, but not between similarly oriented neighboring molecules, supporting our previous interpretation for the intermolecular covalent bonding as analogous to an Ising-type antiferromagnetic interaction. Optimized lattice constants and atomic positions were calculated at room and high pressure, as well as, the respective electronic structures. All the investigated structures are metallic, a trend common to the previously proposed 3D C-60 polymers. (c) 2018 Elsevier Ltd. All rights reserved.
publisher	PERGAMON-ELSEVIER SCIENCE LTD
issn	0008-6223
year published	2018
volume	137
beginning page	511
ending page	518
digital object identifier (doi)	10.1016/j.carbon.2018.05.070
web of science category	Chemistry, Physical; Materials Science, Multidisciplinary
subject category	Chemistry; Materials Science
unique article identifier	WOS:000440661700054