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Issue 3, 2014
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Interplay between molecule–molecule and molecule–substrate interactions: first-principles study of fluoroform aggregates on a hexagonal ice (0001) surface

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Abstract

The adsorption of fluoroform molecules on a hexagonal ice (0001) surface was studied using static density functional theory (DFT) calculations and Car–Parrinello molecular dynamics (CP-MD) simulations. Extending our previous work on isolated molecules we focus in the present study on the interplay between molecule–molecule and molecule–substrate interactions. Coverages of up to a full monolayer were modeled by introducing two, three and four fluoroform molecules per unit cell of the ice (0001) substrate. Lowest-energy structures of fluoroform aggregates on the ice surface were determined in a systematic search by performing geometry optimizations from a large set of initial configurations chosen by chemical intuition and from snapshots taken from CP-MD simulations. In the vibrational analysis of the optimized geometries both conventional red- and unusual blue-shifting hydrogen bonds were found. The finite temperature stability of the lowest-energy configurations was probed by CP-MD simulations and conformational changes were analyzed in terms of transformations between the global and local minima structures.

Graphical abstract: Interplay between molecule–molecule and molecule–substrate interactions: first-principles study of fluoroform aggregates on a hexagonal ice (0001) surface

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Publication details

The article was received on 09 Sep 2013, accepted on 30 Oct 2013 and first published on 26 Nov 2013


Article type: Paper
DOI: 10.1039/C3CP53829J
Citation: Phys. Chem. Chem. Phys., 2014,16, 940-954
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    Interplay between molecule–molecule and molecule–substrate interactions: first-principles study of fluoroform aggregates on a hexagonal ice (0001) surface

    P. Rodziewicz and B. Meyer, Phys. Chem. Chem. Phys., 2014, 16, 940
    DOI: 10.1039/C3CP53829J

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