Geometric, Magnetic, and
Adsorption Properties of
Cross-Linking Carbon Nanotubes: A Computational Study
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Abstract
Cross-linking carbon nanotubes (CLCNTs) composed of three
axially
confined single-walled carbon nanotubes (SWCNTs) of the (10,0) type
are investigated by plane-wave density functional theory (DFT). Three
CLCNT models, differing from each other by the structure of the contact
regions of the three SWCNT constituents, are explored in terms of
their geometric, electronic, and magnetic properties. Various magnetic
phases, as obtained by combining finite SWCNTs in ferromagnetic (FM)
or antiferromagnetic (AFM) coordination, are distinguished. The characteristics
of these phases are shown to depend on the contact region geometry
which plays an essential role in defining the order of their stabilities.
For a selected CLCNT, adsorption of hydrogen atoms is discussed. The
magnetic features of the CLCNTs turn out to hold the key for understanding
the site dependence of the hydrogen atom adsorption energies