Methanol clusters (CH3OH)n: Putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory

Putative global minima are reported for methanol clusters (CH3OH)(n) with n <= 15. The predictions are based on global optimization of three intermolecular potential energy models followed by local optimization and single-point energy calculations using two variants of dispersion-corrected density functional theory. Recurring structural motifs include folded and/or twisted rings, folded rings with a short branch, and stacked rings. Many of the larger structures are stabilized by weak C-H center dot center dot center dot O bonds. (C) 2013 AIP Publishing LLC.