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Issue 31, 2011
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First-principles study of fluoroform adsorption on a hexagonal ice (0001) surface: weak hydrogen bonds—strong structural effects

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Abstract

For isolated fluoroform (F3CH) molecules adsorbed on a hexagonal ice (0001) surface the properties of blue- and red-shifting hydrogen bonds were studied using static density functional theory (DFT) calculations and Car–Parrinello molecular dynamics (CP-MD) simulations. A systematic search by starting from many initial configurations was performed to determine the lowest-energy structures of F3CH on the ice surface, and for the optimized geometries the vibrational frequencies were calculated. The local minima structures are analyzed in terms of their coordination to the surface, with special focus on identifying blue-shifting hydrogen bonds via their spectroscopic signature of an increased frequency of the C–H fundamental stretching vibration. Subsequently, by CP-MD simulations the stability of the lowest-energy configurations at finite temperatures was verified and possible transformation pathways connecting the local minima structures were explored.

Graphical abstract: First-principles study of fluoroform adsorption on a hexagonal ice (0001) surface: weak hydrogen bonds—strong structural effects

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Publication details

The article was received on 08 Mar 2011, accepted on 16 May 2011 and first published on 24 Jun 2011


Article type: Paper
DOI: 10.1039/C1CP20678H
Citation: Phys. Chem. Chem. Phys., 2011,13, 14101-14109
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    First-principles study of fluoroform adsorption on a hexagonal ice (0001) surface: weak hydrogen bonds—strong structural effects

    P. Rodziewicz, K. S. Rutkowski and B. Meyer, Phys. Chem. Chem. Phys., 2011, 13, 14101
    DOI: 10.1039/C1CP20678H

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