NDLI: 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

Content Provider	Springer Nature Link
Author	Baei, Mohammad T. Moradi, Ali Varasteh
Copyright Year	2012
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.
Starting Page	1115
Ending Page	1121
Page Count	7
File Format	PDF
ISSN	00269247
Journal	Monatshefte für Chemie - Chemical Monthly
Volume Number	143
Issue Number	8
e-ISSN	14344475
Language	English
Publisher	Springer Vienna
Publisher Date	2012-01-21
Publisher Place	Vienna
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Quantum molecular descriptors Boron nitride nanotubes Adsorption Binding energy DFT Analytical Chemistry Physical Chemistry Inorganic Chemistry Organic Chemistry Theoretical and Computational Chemistry Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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