Bonding Frustration in the 9.5 GPa fcc Polymeric C60. Issue 12 (3rd November 2017)

• Record Type: Journal Article
• Authors: Laranjeira, Jorge; Marques, Leonel; Mezouar, Mohamed; Melle‐Franco, Manuel; Strutyński, Karol
• Is Part Of: Physica status solidi. Volume 11:Issue 12(2017)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2017-11-03
• Subjects: density functional calculations -- fullerenes -- geometrical frustration -- high‐pressure synthesis -- X‐ray diffraction; Solid state physics -- Periodicals; 530.4105
• DOI: 10.1002/pssr.201700343
• Languages: English
• ISSNs: 1862-6254

Abstract

Abstract : We argue that the face‐centered cubic (fcc) polymeric C60 phase obtained at 9.5 GPa can be mapped onto the classical frustrated Ising fcc antiferromagnet. Extensive density functional theory (DFT) calculations show that at 9.5 GPa 56/65 2+2 cycloaddition polymeric bonds are formed between neighboring molecules having different standard orientations but do not form when they have the same standard orientation. These "antiferromagnetic" bonds cannot be fully satisfied in the fcc lattice of the polymeric phase, resulting in a frustrated structure. By analyzing the ground state configurations of the frustrated Ising fcc antiferromagnet, a picture of the polymeric frustrated structure was obtained. Abstract : A face‐centered cubic (fcc) C60 polymer, obtained at 9.5 GPa and 550 °C, is proposed to display geometrical frustration. Density functional theory calculations show that each molecule, having one of the two standard orientations compatible with cubic symmetry, establishes polymeric bonds with differently oriented molecules but not with similarly oriented molecules. These "antiferromagnetic" bonds in a fcc lattice can, thus, be mapped onto the frustrated Ising fcc antiferromagnet.