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
|