Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: An Off-lattice Model for Br Electrodeposition on Au(100): from DFT to
  Experiment   Since Br adsorption on Au(100) displays an incommensurate ordered phase, a
lattice-gas treatment of the adlayer configurations is not reliable. We
therefore use density functional theory slab calculations to determine the
parameters necessary for the construction of an off-lattice model. We compute
and analyze the total energy and electron density as the lateral Br position
and coverage are varied. This allows the calculation of the corrugation
potential, the short-range lateral interactions, the dipole moment (long-range
interactions), and the residence charge. From these parameters, we construct an
off-lattice model with no freely adjustable parameters. The simulation results
compare remarkably well with experimental results.

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The categories of this paper are: q-alg
12
The categories of this paper are: nucl-th
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The categories of this paper are: mtrl-th
23
The categories of this paper are: solv-int
2
The categories of this paper are: math
14
The categories of this paper are: math-ph
15
The categories of this paper are: nucl-ex
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The categories of this paper are: alg-geom
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The categories of this paper are: eess
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The categories of this paper are: chao-dyn
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The categories of this paper are: atom-ph
9
The categories of this paper are: nlin
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The categories of this paper are: bayes-an
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The categories of this paper are: quant-ph
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The categories of this paper are: funct-an
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The categories of this paper are: dg-ga