Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Au12@Au30: Core-Shell Molecule Constituted of an Icosahedron and an
  Icosidodecahedron   A stable core-shell structure with Ih symmetry, Au12@Au30, has been
investigated by first-principles calculations. It is composed of an icosahedron
core and an icosidodecahedron shell. The stability of the core-shell Au42
structure is verified by vibrational frequency analysis and molecular dynamics
NVT simulations. Both the frontier molecular orbitals and the spin density of
states show obvious s-d hybridization characteristics. The adaptive natural
density partitioning analysis demonstrate multi-center bonds, twenty 6-center
{\sigma} bonds ,and one 12-center {\sigma} bond, which are of great importance
for the core-shell structural stability. In this core-shell nanostructure,
there are also a large number of one-center valence lone electron pairs with
the characteristics of d-like orbitals, so that the proposed Au12@Au30 could be
used in medicine and catalysis fields.

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The categories of this paper are: hep-lat
25
The categories of this paper are: patt-sol
10
The categories of this paper are: q-bio
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The categories of this paper are: stat
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The categories of this paper are: q-fin
22
The categories of this paper are: chao-dyn
30
The categories of this paper are: q-alg
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The categories of this paper are: econ
37
The categories of this paper are: supr-con
26
The categories of this paper are: bayes-an
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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: chem-ph
27
The categories of this paper are: comp-gas
3
The categories of this paper are: physics
2
The categories of this paper are: math