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Data for: "Atomic-scale modelling of organic matter in soil: Adsorption of organic molecules and biopolymers on the hydroxylated alpha-Al2O3 (0001) surface"

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posted on 2023-01-04, 11:51 authored by Natalia MartsinovichNatalia Martsinovich, Aneesa Ahmad

Coordinates (xyz format) of adsorption configurations of methanol, methylamine, acetamide, methylacetate, acetic acid, cellulose, chitin, chitosan and pectin on the hydroxylated alpha-Al2O3 (0001) surface.


The files with small molecules adsorbed on the alpha-Al2O3 slab are labelled "Al2O3-OH-221-12L-{molecule}-{number}.xyz", where "221" refers to the 2x2x1 extended surface supercell, 12L refers to 12 atomic layers - the thickness of the Al2O3 slab, {molecule} is the molecule name, and {number} is the number of the adsorption configuration, in the order of stability.


The files with biomolecules adsorbed on the alpha-Al2O3 slab are labelled "Al2O3-OH-661-12L-{molecule}-{label}.xyz", where "661" refers to the 6x6x1 extended surface supercell, 12L refers to 12 atomic layers - the thickness of the Al2O3 slab, {molecule} is the biomolecule name, and {label } is the letter label of the adsorption configuration.


The lattice parameters for the 2x2x1 supercell where small molecules were adsorbed are:

A     9.575184417    0.000000000    0.000000000

B    -4.787592208    8.292352951    0.000000000

C     0.000000000    0.000000000   50.000000000


The lattice parameters for the 6x6x1 supercell where biomolecules were adsorbed are:

A    28.725553251    0.000000000    0.000000000

B   -14.362776624   24.877058853    0.000000000

C     0.000000000    0.000000000   50.000000000


Funding

HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM

Engineering and Physical Sciences Research Council

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The Materials and Molecular Modelling Hub

Engineering and Physical Sciences Research Council

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