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Bonding Frustration in the 9.5 GPa fcc Polymeric C 60 (Phys. Status Solidi RRL 12/2017)
Author(s) -
Laranjeira Jorge,
Marques Leonel,
Mezouar Mohamed,
MelleFranco Manuel,
Strutyński Karol
Publication year - 2017
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201770365
Subject(s) - antiferromagnetism , frustration , condensed matter physics , ising model , materials science , density functional theory , geometrical frustration , van der waals force , molecule , nanotechnology , chemistry , physics , computational chemistry , quantum mechanics
Assembling C 60 molecules at high‐pressure and high‐temperature conditions creates novel three‐dimensional (3D) nanostructured carbon networks displaying outstanding physical properties, such as electronic conduction, low density and low compressibility, and high strength. A new face‐centered cubic (fcc) polymeric C 60 was obtained at 9.5 GPa and 550 °C. Density functional theory calculations show that in these conditions each C 60 molecule, having one of the two standard orientations compatible with cubic symmetry, establishes polymeric bonds with differently oriented neighboring molecules but not with similarly oriented neighboring molecules (see article no. 1700343 by Laranjeira et al.). This polymeric bonding is, thus, analogous to the antiferromagnetic interaction in the Ising spin systems. However, the antiferromagnetic interactions are frustrated in the fcc lattice as they cannot be fully satisfied; in the ground state each site has eight satisfied antiferromagnetic bonds and four frustrated bonds. The C 60 fcc polymer can, therefore, be mapped onto the classical frustrated Ising fcc antiferromagnet and joins a vast range of systems (magnets, colloids, ice, self‐assembled supramolecular structures… ) displaying geometrical frustration.