Computation of the NMR Parameters of H-Capped (10,0) and (5,5) Single-Walled SiC Nanotubes

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Goudarz M. Rouzbehani ¹ , Temer S. Ahmadi ² , Ahmed Seif ³

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تاریخ دریافت : 1394/03/02 تاریخ پذیرش : 1394/03/02 تاریخ انتشار : 1388/08/10

کلید واژه: Silicon cad, ide ramolubes, Nuclear magnetic resonance (NN, Chemical shielding:Chemical sh,

چکیده مقاله :

Geometrical structure, nuclear magnetic resonance (N1,1It) chemical shielding tensors, and chemical shiftsof silicon and carbon nucler are investigated for twn infinite size zigzag and armchair single-walled siliconcarbide nanotabes (SiCNTs). Geometrical structures of SieNTs, Sit bonds and bond angles of St and Cvertices in both zigzag and armchair nanotubes, Indicate that bond lengths are approximately constant inthe armchair model but vary in the zigzag model. The NAIR parameters of C nuclei change more in thezigzag model as compared to the armchair model in agreement with geometrical structure changea. Thecalculations were performed with H3LYR OFT method and 6-310 (d) standard basis sets using theGaussian 03 package.Gaussian 03 package.