Monatshefte für Chemie - Chemical Monthly

, Volume 143, Issue 8, pp 1115–1121 | Cite as

Quantum molecular descriptors and adsorption properties of SCN− on (6,0), (7,0), (8,0), and Ga-doped (6,0) zigzag single-walled boron nitride nanotubes: a computational study

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Abstract

The behavior of the thiocyanate anion (SCN−) adsorbed on the external surface of H-capped (6,0), (7,0), (8,0), and Ga-doped (6,0) zigzag single-walled boron nitride nanotubes was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 03 suite of programs. We present the nature of the SCN− interaction in selected sites of the nanotubes. Our results show that the pristine boron nitride nanotubes cannot significantly detect SCN−. The calculated binding energy of the Ga-doped (6,0) single-walled boron nitride nanotube indicated that SCN− can be absorbed significantly on the Ga site and these nanotubes can therefore be used for SCN− storage. Binding energy corresponding to adsorption of SCN− on the Ga site in the Ga-doped (6,0) single-walled boron nitride nanotube was calculated to be −263.3 kJ mol−1. The calculated binding energies for SCN− in N-down orientation are higher than those in S-down orientation for all of the configurations. Also, we showed that the nanotube diameter has no significant role in determining the binding energy of SCN− and only the orientation and location of the SCN− and also doping of nanotubes by other atoms play an important role in determining the binding energy. The decrease in global hardness, energy gap, and ionization potential due to SCN− adsorption leads to a the lowering of stability and increase in reactivity of the (6,0) zigzag SCN−– and Ga-doped (6,0) zigzag SCN−–boron nitride nanotube complexes.

Graphical abstract

Keywords

Quantum molecular descriptors Boron nitride nanotubes Adsorption Binding energy DFT 
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Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  1. 1.Department of Chemistry, Azadshahr BranchIslamic Azad UniversityAzadshahrIran
  2. 2.Department of Chemistry, Gorgan BranchIslamic Azad UniversityGorganIran

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