Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Adsorption of Alkali, Alkaline Earth and Transition Metal Atoms on
  Silicene   The adsorption characteristics of alkali, alkaline earth and transition metal
adatoms on silicene, a graphene-like monolayer structure of silicon, are
analyzed by means of first-principles calculations. In contrast to graphene,
interaction between the metal atoms and the silicene surface is quite strong
due to its highly reactive buckled hexagonal structure. In addition to
structural properties, we also calculate the electronic band dispersion, net
magnetic moment, charge transfer, workfunction and dipole moment of the metal
adsorbed silicene sheets. Alkali metals, Li, Na and K, adsorb to hollow site
without any lattice distortion. As a consequence of the significant charge
transfer from alkalis to silicene metalization of silicene takes place. Trends
directly related to atomic size, adsorption height, workfunction and dipole
moment of the silicene/alkali adatom system are also revealed. We found that
the adsorption of alkaline earth metals on silicene are entirely different from
their adsorption on graphene. The adsorption of Be, Mg and Ca turns silicene
into a narrow gap semiconductor. Adsorption characteristics of eight transition
metals Ti, V, Cr, Mn, Fe, Co, Mo and W are also investigated. As a result of
their partially occupied d orbital, transition metals show diverse structural,
electronic and magnetic properties. Upon the adsorption of transition metals,
depending on the adatom type and atomic radius, the system can exhibit metal,
half-metal and semiconducting behavior. For all metal adsorbates the direction
of the charge transfer is from adsorbate to silicene, because of its high
surface reactivity. Our results indicate that the reactive crystal structure of
silicene provides a rich playground for functionalization at nanoscale.

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The categories of this paper are: supr-con
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The categories of this paper are: ao-sci
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The categories of this paper are: eess
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The categories of this paper are: gr-qc
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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: adap-org
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The categories of this paper are: chem-ph
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The categories of this paper are: hep-ex
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The categories of this paper are: astro-ph
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The categories of this paper are: quant-ph
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The categories of this paper are: atom-ph
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The categories of this paper are: math
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The categories of this paper are: comp-gas
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The categories of this paper are: dg-ga
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The categories of this paper are: solv-int