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paper20152
Adsorption of molecular iodine on the surface of sulfur-doped
carbon nanotubes: theoretical study on their interactions, sensor
properties, and other applications
Hossein Tavakol • Fahimeh Hassani
Struct Chem (2015) 26:151–158
DOI 10.1007/s11224-014-0476-5
Abstract In this work, various sulfur-doped carbon
nanotubes (SCNTs) are introduced as good adsorbents for
iodine. This ability can be employed in sensor, drug
delivery, and chemical reactions. Adsorption energies (in
gas form and three solvents) of iodine on the surface of
SCNTs in various configurations were calculated using
density functional theory, and the interaction energies
showed that these interactions for stable configurations
were exothermic, especially in the solvents. Moreover,
AIM analyses confirmed the potency of this interaction,
and .2q values revealed that the nature of this interaction
was noncovalent. NBO calculations also showed proper
interaction between SCNTs and iodine. Population analyses
were found to be increasing in the reactivity of SCNT-Is
versus SCNTs. Moreover, the electrical conductivity of the
SCNTs was increased upon the iodine adsorption and they
could be used in sensor devices for iodine detection. In
comparison with S-doped fullerene, adsorption values for
SCNTs were more negative and SCNTs adsorbed iodine
more efficiently.