TY - JOUR
T1 - Structure and energetics of hydroxylated silica clusters, (SiO2)M(H2O)N, M=8,16 and N=1-4: A global optimisation study
AU - Flikkema, Edwin
AU - Jelfs, Kim E.
AU - Bromley, Stefan T.
N1 - Flikkema, E., Jelfs, K. E., Bromley, S. T. (2012). Structure and energetics of hydroxylated silica cluaters, (SiO2)M(H2O)N, M=8,16 and N=1-4: A global optimisation study. Chemical Physics Letters, 554, 117-122.
Sponsorship: Edwin Flikkema holds a RCUK fellowship.
PY - 2012/12/3
Y1 - 2012/12/3
N2 - The low energy isomer spectrum of hydroxylated silica clusters, (SiO2)M(H2O)N, is investigated using global optimisation with an empirical potential and ab initio structural and energetic refinement. The cases M = 8, 16 and N = 1 - 4 are considered in gas phase with respect to their relative energetic stabilities, reaction energies (relative to hydroxylation and condensation) and geometries. All hydroxylation reactions and condensation reactions are found to be energetically downhill, with the former becoming progressively less favourable with increasing hydroxylation. Hydroxylation also appears to affect the structures of smaller anhydrous clusters more than larger ones.
AB - The low energy isomer spectrum of hydroxylated silica clusters, (SiO2)M(H2O)N, is investigated using global optimisation with an empirical potential and ab initio structural and energetic refinement. The cases M = 8, 16 and N = 1 - 4 are considered in gas phase with respect to their relative energetic stabilities, reaction energies (relative to hydroxylation and condensation) and geometries. All hydroxylation reactions and condensation reactions are found to be energetically downhill, with the former becoming progressively less favourable with increasing hydroxylation. Hydroxylation also appears to affect the structures of smaller anhydrous clusters more than larger ones.
UR - http://hdl.handle.net/2160/10904
U2 - 10.1016/j.cplett.2012.10.016
DO - 10.1016/j.cplett.2012.10.016
M3 - Article
SN - 0009-2614
VL - 554
SP - 117
EP - 122
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -