Bonding Frustration in the 9.5 GPa fcc Polymeric C-60

authors	Laranjeira, J; Marques, L; Mezouar, M; Melle-Franco, M; Strutynski, K
nationality	International
journal	PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
author keywords	density functional calculations; fullerenes; geometrical frustration; high-pressure synthesis; X-ray diffraction
keywords	HIGH-PRESSURE
abstract	We argue that the face-centered cubic (fcc) polymeric C-60 phase obtained at 9.5GPa can be mapped onto the classical frustrated Ising fcc antiferromagnet. Extensive density functional theory (DFT) calculations show that at 9.5GPa 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.
publisher	WILEY-V C H VERLAG GMBH
issn	1862-6254
year published	2017
volume	11
issue	12
digital object identifier (doi)	10.1002/pssr.201700343
web of science category	Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter
subject category	Materials Science; Physics
unique article identifier	WOS:000418096000012