The chiral effect of adsorption of univalent atoms and diatomic molecules on the surface of carbon nanotubes
- 54 Downloads
Quantum-chemical semiempirical calculations were performed of the adsorption of fluorine and hydrogen atoms and molecules on the surface of single-layered carbon nanotubes with various diameters. Semiempirical quantum-chemical MNDO calculations were based on the model of a molecular cluster with boundary pseudoatoms. The energy characteristics of adsorption were determined. Changes in physical properties caused by the adsorption of atoms and diatomic molecules were analyzed.
Keywordscarbon nanotubes quantum chemistry adsorption energy chiral adsorption effect
Unable to display preview. Download preview PDF.
- 2.L. V. Radushkevich and V. M. Lukinovich, Zh. Fiz. Khim. 26, 88 (1952).Google Scholar
- 5.B. Eggins, Chemical Sensors and Biosensors (Wiley, New York, 2003; Tekhnosfera, Moscow, 2005).Google Scholar
- 9.E. N. Shamina and N. G. Lebedev, Nauch.-Tekh. Vedom. SPbGPU, Ser. Fiz.-Mat. Nauki, No. 2 (2009).Google Scholar
- 10.N. F. Stepanov, Quantum Mechanics and Quantum Chemistry (Mir, Moscow, 2001) [in Russian].Google Scholar
- 13.T. Clark, A Handbook of Computational Chemistry (Wiley, New York, 1985).Google Scholar
- 14.A. G. Stromberg and D. P. Semchenko, Physical Chemistry (Vyssh. shk, Moscow, 1988) [in Russian].Google Scholar