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

الموضوعات : Journal of Physical & Theoretical Chemistry

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

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تاريخ الإرسال : 05 السبت , شعبان, 1436 تاريخ التأكيد : 05 السبت , شعبان, 1436 تاريخ الإصدار : 13 الأحد , ذو القعدة, 1430

الکلمات المفتاحية: Silicon cad, ide ramolubes, Nuclear magnetic resonance (NN, Chemical shielding:Chemical sh,

ملخص المقالة :

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.