Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Multiphase density functional theory parameterization of the Gupta
  potential for silver and gold   The ground state energies of Ag and Au in the face-centered cubic (FCC),
body-centered cubic (BCC), simple cubic (SC) and the hypothetical diamond-like
phase, and dimer were calculated as a function of bond length using density
functional theory (DFT). These energies were then used to parameterize the
many-body Gupta potential for Ag and Au. This parameterization over several
phases of Ag and Au was performed to guarantee transferability of the
potentials and to make them appropriate for studies of related nanostructures.
Depending on the structure, the energetics of the surface atoms play a crucial
role in determining the details of the nanostructure. The accuracy of the
parameters was tested by performing a 2 ns MD simulation of a cluster of 55 Ag
atoms -- a well studied cluster of Ag, the most stable structure being the
icosahedral one. Within this time scale, the initial FCC lattice was found to
transform to the icosahedral structure at room temperature. The new set of
parameters for Ag was then used in a temperature dependent atom-by-atom
deposition of Ag nanoclusters of up to 1000 atoms. We find a deposition
temperature of 500 $\pm$50 K where low energy clusters are generated,
suggesting an optimal annealing temperature of 500 K for Ag cluster synthesis.

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The categories of this paper are: hep-th
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The categories of this paper are: acc-phys
30
The categories of this paper are: q-alg
36
The categories of this paper are: cmp-lg
11
The categories of this paper are: hep-lat
22
The categories of this paper are: chao-dyn
32
The categories of this paper are: atom-ph
29
The categories of this paper are: funct-an
14
The categories of this paper are: math-ph
25
The categories of this paper are: patt-sol
31
The categories of this paper are: ao-sci
0
The categories of this paper are: hep-ph
15
The categories of this paper are: nucl-ex
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The categories of this paper are: astro-ph
34
The categories of this paper are: chem-ph
24
The categories of this paper are: dg-ga