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

Abstract

Putative global minima are reported for methanol clusters (CH 3OH)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⋯O bonds. © 2013 AIP Publishing LLC.