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Bonding Frustration in the 9.5 GPa fcc Polymeric C 60
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.201700343
Subject(s) - antiferromagnetism , frustration , ising model , condensed matter physics , density functional theory , materials science , lattice (music) , crystallography , chemistry , physics , computational chemistry , acoustics
We argue that the face‐centered cubic (fcc) polymeric C 60 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.