title: 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 (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···O bonds.
authors.affiliation: Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 5A3, Canada.
authors.forename: Sergey
authors.initials: S
authors.lastname: Kazachenko
authors.forename: Satya
authors.initials: S
authors.lastname: Bulusu
authors.forename: Ajit J
authors.initials: AJ
authors.lastname: Thakkar
mesh_terms: D019281:Dimerization; D000432:Methanol / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D000432:Methanol