Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Comprehensive study of sodium, copper, and silver clusters over a wide
  range of sizes 2=<N=<75   The geometric and electronic structures of NaN, CuN, and AgN metal clusters
are systematically studied based on the density functional theory over a wide
range of cluster sizes 2=<N=<75. A remarkable similarity is observed between
the optimized geometric structures of alkali and noble metal clusters over all
of the calculated cluster sizes N. The most stable structures are the same for
the three different metal clusters for approximately half the cluster sizes N
considered in this study. Even if the most stable structures are different, the
same types of structures are obtained when the meta-stable structures are also
considered. For all of the three different metal clusters, the cluster shapes
change in the order of linear, planar, opened, and closed structures with
increasing N. This structural type transition leads to a deviation from the
monotonic increase in the volume with N. A remarkable similarity is also
observed for the N dependence of the cluster energy E(N) for the most stable
geometric structures. The amplitude of this energy difference is larger in the
two noble metal clusters than in the alkali metal cluster. This is attributed
to the contribution of $d$ electrons to the bonds. The magic number is defined
in the framework of total energy calculations for the first time. In the case
of NaN, a semi-quantitative comparison between the experimental abundance
spectra (Knight et al., Phys. Rev. Lett., 52, 2141 (1984)) and the total energy
calculations is carried out. The changing aspect of the Kohn-Sham eigenvalues
from N=2 to N=75 is presented for the three different metal clusters. The
feature of the bulk density of states already appears at N=75 for all of three
clusters. With increasing N, the HOMO-LUMO gap clearly exhibits an odd-even
alternation and converges to 0.

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The categories of this paper are: acc-phys
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The categories of this paper are: cmp-lg
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The categories of this paper are: q-bio
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The categories of this paper are: q-fin
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The categories of this paper are: comp-gas
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The categories of this paper are: supr-con
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The categories of this paper are: nucl-th
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The categories of this paper are: eess
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The categories of this paper are: nucl-ex
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The categories of this paper are: econ
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The categories of this paper are: gr-qc
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The categories of this paper are: physics
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The categories of this paper are: bayes-an
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The categories of this paper are: hep-lat
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The categories of this paper are: adap-org
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The categories of this paper are: ao-sci