Тип публикации: статья из журнала
Год издания: 2011
Идентификатор DOI: 10.1021/jp112177x
Ключевые слова: Coordination modes, Crystallographic plane, DFT calculation, Low temperatures, Methyl hydroperoxide, Molecular complexes, Oxygen lattice, Proton ordering, Semi-empirical, Surface fragments, Surface models, Systematic assessment, Theoretical study, Water cluster, Water ice, Water ice surfaces, Adsorption, Complexation, Thermodynamic properties, Two dimensional, Ice
Аннотация: The low-temperature interaction between methyl hydroperoxide CH3OOH (MHP) and the hexagonal water ice surface was studied using DFT (BLYP/6-31++G(d,p)) calculations. The structures, energies, and some thermodynamic properties of the molecular complexes between MBP and the water clusters (H2O)(48), (H2O)(56), (H2O)(72) representing Показать полностьюthe surface fragments of the (0001), (10 (1) over bar0), and (11 (2) over bar0) crystallographic planes of the to Pisani's P-ordered model were calculated. The various modes of coordination and intrusion were studied using the extended set (up to 192 points for each plane) of the structures optimized at the semiempirical (PM3) level. The validity of the surface models was verified by the stability of the results obtained in the cluster series (H2O)(11), (n = 48, 72, 192, 216) at the semiempirical level as well as by DFT calculations of selected structures at the BLYP/6-311++G(2d,2p) level.
Журнал: JOURNAL OF PHYSICAL CHEMISTRY C
Выпуск журнала: Vol. 115, Is. 18
Номера страниц: 9081-9089
ISSN журнала: 19327447
Место издания: WASHINGTON
Издатель: AMER CHEMICAL SOC