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.
keywords
CENTERED-CUBIC LATTICE; ELECTRONIC-STRUCTURE; GROUND-STATE; CARBON; PHASE; PRESSURE; FULLERENES; STABILITY; FULLERITE
subject category
Chemistry; Materials Science
authors
Laranjeira, J; Marques, L; Fortunato, NM; Melle-Franco, M; Strutynski, K; Barroso, M
our authors
Jorge Diogo Marques Laranjeira
PhD Student
Karol Strutyński
Assistant Researcher
Leonel Marques Vitorino Joaquim
Assistant Professor
Manuel Melle-Franco
Principal Researcher
Nuno Fortunato
Research FellowshipGroups
1 - inorganic functional nanomaterials and organic-inorganic hybrids
2 - multifunctional ferroic ceramics and nanostructures
6 - computer simulation and multiscale modeling
acknowledgements
This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, POCI-01-0145-FEDER-007679 (FCT Ref. UID/CTM/50011/2013), financed by national funds through the FCT/MEC (UID/CTM/50011/2013) and when appropriate co-financed by FEDER (POCI-01-0145-FEDER-007679) under the PT2020 Partnership Agreement (JL, LM, MM-F, KS).