Three-dimensional C60 polymers with ordered binary-alloy-type structures

Three-dimensional (3D) C60 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, “A2B2”-, have been investigated by first principles density functional theory (DFT) methods. In all the studied...

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Bibliographic Details
Published in:Carbon (New York) 2018-10, Vol.137, p.511-518
Main Authors: Laranjeira, Jorge, Marques, Leonel, Fortunato, Nuno M., Melle-Franco, Manuel, Strutyński, Karol, Barroso, Manuel
Format: Article
Language:English
Subjects:
Alloys
Antiferromagnetism
Binary alloys
Buckminsterfullerene
Carbon
Cycloaddition
Density functional theory
DFT calculations
First principles
Fullerene polymers
Fullerenes
Ising model
Lattice parameters
Ordered binary-alloy structures
Polymers
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Summary:Three-dimensional (3D) C60 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, “A2B2”-, 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 C60 polymers. [Display omitted]
ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2018.05.070