Water influence on electronic properties of single-walled carbon nanotubes
Abstract
By using the VASP software package within a time-dependent density functional the ab inito molecular dynamics simulation of empty single-walled carbon nanotube (SWCNT) (10.5 ) and SWCNT (10.5) with different number of water molecules inside (from 15 to 40) at the temperature of 300 K was performed. It was found that rising the number of water molecules inside of the tube causes increasing the band gap. The formation of two-dimensional cylindrical water structures inside a partially filled SWNT (10,5) near the inner surface of the tube are observed.
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References
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