Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Adsorption of Methanol on Aluminum Oxide: A Density Functional Study   Theoretical calculations based on density functional theory have made
significant contributions to our understanding of metal oxides, their surfaces,
and the binding of molecules at these surfaces. In this paper we investigate
the binding of methanol at the alpha-Al2O3(0001) surface using first-principles
density functional theory. We calculate the molecular adsorption energy of
methanol to be E^g_ads=1.03 eV/molecule. Taking the methanol-methanol
interaction into account, we obtain the adsorption energy E_ads=1.01
eV/molecule. Our calculations indicate that methanol adsorbs chemically by
donating electron charge from the methanol oxygen to the surface aluminum. We
find that the surface atomic structure changes upon adsorption, most notably
the spacing between the outermost Al and O layers changes from 0.11 Angstrom to
0.33 Angstrom.

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The categories of this paper are: solv-int
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The categories of this paper are: math-ph
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The categories of this paper are: econ
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The categories of this paper are: quant-ph
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The categories of this paper are: funct-an
0
The categories of this paper are: hep-ph
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The categories of this paper are: cmp-lg
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The categories of this paper are: nlin
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The categories of this paper are: mtrl-th
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The categories of this paper are: plasm-ph
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The categories of this paper are: nucl-ex
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The categories of this paper are: gr-qc
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The categories of this paper are: patt-sol
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The categories of this paper are: eess
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The categories of this paper are: hep-th
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The categories of this paper are: stat