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Abstract
A design scheme of nanosized sensors based on BC3 boron-carbon nanotubes (BCNTs) surface-modified by a carboxy group (surface-carboxylated nanotubes) is considered. The potential usefulness of sur-face-carboxylated nanotubes for detecting alkali metals is analyzed. Interactions of a carboxy group with the nanotube surface and subsequent interactions of the thus-prepared nanosystem with lithium, potassium, and sodium atoms are modeled. Calculations are performed using the molecular cluster model in the frame of the density functional theory (DFT) method. Surface-carboxylated boron-carbon nanotubes are proven to highly sensitive to the chosen atoms.
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