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
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journal analysis (jcr 2017):
journal impact factor 3.721
5 year journal impact factor 2.694
category normalized journal impact factor percentile 77.436
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