Abstract
The interaction of alkaline-earth metals encapsulated in single-walled carbon nanotubes M@SWNT (M = Be, Mg, Ca, Sr) with small polar molecules (NH 3, HF, H 2O, CH 3OH, CH 3SH) was investigated. The calculations show that the M@SWNT systems exhibit larger affinities for simple polar molecules than the non-metal containing systems.
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