Band structure of polymer extracted from oligomer calculations by elongation method and its applications to nanosystems

Anna Pomogaeva, Michael Springborg, Bernard Kirtman, Feng Long Gu, Yuriko Aoki

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Abstract

    A method developed for building band structure of polymer from elongation oligomer calculations has been applied for studying electronic structures of nanoscaled periodic systems. Band structures of single-walled (4,4) carbon and boron nitrogen nanotubes have been built at different levels of approximations. This method also has been applied for band structure construction of molecular systems where periodicity is disturbed by presence of local defects.

    Original languageEnglish
    Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
    Pages563-566
    Number of pages4
    DOIs
    Publication statusPublished - Dec 1 2012
    EventInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 - Rhodes, Greece
    Duration: Sep 29 2009Oct 4 2009

    Publication series

    NameAIP Conference Proceedings
    Volume1504
    ISSN (Print)0094-243X
    ISSN (Electronic)1551-7616

    Other

    OtherInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
    CountryGreece
    CityRhodes
    Period9/29/0910/4/09

    Fingerprint

    oligomers
    elongation
    polymers
    periodic variations
    nanotubes
    boron
    electronic structure
    nitrogen
    carbon
    defects
    approximation

    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)

    Cite this

    Pomogaeva, A., Springborg, M., Kirtman, B., Gu, F. L., & Aoki, Y. (2012). Band structure of polymer extracted from oligomer calculations by elongation method and its applications to nanosystems. In International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 (pp. 563-566). (AIP Conference Proceedings; Vol. 1504). https://doi.org/10.1063/1.4771759

    Band structure of polymer extracted from oligomer calculations by elongation method and its applications to nanosystems. / Pomogaeva, Anna; Springborg, Michael; Kirtman, Bernard; Gu, Feng Long; Aoki, Yuriko.

    International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. 2012. p. 563-566 (AIP Conference Proceedings; Vol. 1504).

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Pomogaeva, A, Springborg, M, Kirtman, B, Gu, FL & Aoki, Y 2012, Band structure of polymer extracted from oligomer calculations by elongation method and its applications to nanosystems. in International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. AIP Conference Proceedings, vol. 1504, pp. 563-566, International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009, Rhodes, Greece, 9/29/09. https://doi.org/10.1063/1.4771759
    Pomogaeva A, Springborg M, Kirtman B, Gu FL, Aoki Y. Band structure of polymer extracted from oligomer calculations by elongation method and its applications to nanosystems. In International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. 2012. p. 563-566. (AIP Conference Proceedings). https://doi.org/10.1063/1.4771759
    Pomogaeva, Anna ; Springborg, Michael ; Kirtman, Bernard ; Gu, Feng Long ; Aoki, Yuriko. / Band structure of polymer extracted from oligomer calculations by elongation method and its applications to nanosystems. International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. 2012. pp. 563-566 (AIP Conference Proceedings).
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