Three-dimensional C60 polymers with ordered binary-alloy-type structures. (October 2018)

• Record Type: Journal Article
• Authors: Laranjeira, Jorge; Marques, Leonel; Fortunato, Nuno M.; Melle-Franco, Manuel; Strutyński, Karol; Barroso, Manuel
• Is Part Of: Carbon. Volume 137(2018)
• Page Start: 511
• Page End: 518
• Publication Date: 2018-10
• Subjects: DFT calculations -- Fullerene polymers -- Ordered binary-alloy structures; Carbon -- Periodicals; Carbone -- Périodiques; Koolstof; Toepassingen; Electronic journals; 546.681
• DOI: 10.1016/j.carbon.2018.05.070
• Languages: English
• ISSNs: 0008-6223

Abstract

Abstract: 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, Au 3 Cu, 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 C60 polymers. Graphical abstract: Image 1