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
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