We report a detailed computational lattice statics study of the organic superconducting charge-transfer BEDT-TTF salts, using molecular mechanics methods. Our calculations show that standard, transferable forcefields yield accurate crystal structures for these complex materials within the constant volume regime.
Molecular mechanics simulations of charge-transfer molecular superconductors
S. A. French and C. R. A. Catlow, J. Mater. Chem., 2001, 11, 2102 DOI: 10.1039/B009960K
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