1st Edition

Quantum Chemistry of Nanotubes Electronic Cylindrical Waves

By Pavel N. D'yachkov Copyright 2019
    236 Pages
    by CRC Press

    224 Pages 75 B/W Illustrations
    by CRC Press

    This book gives a detailed and up-to-date overview of the linearized augmented cylindrical wave (LACW) technique for nanotubes and nanowires. The author presents the mathematical foundations together with numerous applications. Method for calculating the electronic structure of point impurities, which is based on a combination of the LACW and Green’s functions techniques, is presented. The book clearly demonstrates how the relativistic effects can be incorporated into LACW approach and how the spin-orbit coupling effects change the tubules band structure. Extensive illustrations of application to the inorganic nanotubes and nanowires make the book essential reading in this field above all.


    Augmented Cylindrical Waves for Nonchiral Nanotubes and Wires

    Geometry of Carbon Nanotubes



    Augmented Cylindrical Waves for Embedded and Double-Walled Nanotubes

    Embedded Nanotubes

    Double-Wall Carbon Nanotubes

    Symmetrized Augmented Cylindrical Waves for Chiral Nanotubes



    Augmented Cylindrical Wave Green’s Function Technique for Impurities

    Defects in nanotubes



    Relativistic Augmented Cylindrical Wave Method

    Spin-Orbit Interaction in Nanotubes



    Appendix. Darwin and Mass-Velocity Corrections

    References cited


    Pavel N. D’yachkov was born in Saint Petersburg (the former Leningrad) in December 1947. He studied in the Chemistry Department of Moscow University and Leningrad State University. He graduated from the Quantum Chemistry Group founded by V. A. Fock. Presently, he is Professor of Physical Chemistry and leading investigator at Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow. His interests are the quantum chemistry of nanomaterials and coordination compounds and modeling of the toxic and carcinogenic effects of environmental pollutants. Author of several books including Heteroligand Molecules: Structure, Isomers, Transformations (Taylor and Francis, London and New York, 2002) written with his teacher Alexander A. Levin.