COMPUTATIONAL STUDIES OF CARBON DECORATED BORON NITRIDE NANOCONES

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NOURI A.; MIRZAEI M.; YOUSEFI M.

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2011 | Volume:8 | Issue:3 Page(s): 183-189

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Title

COMPUTATIONAL STUDIES OF CARBON DECORATED BORON NITRIDE NANOCONES

Author(s)

NOURI A. | MIRZAEI M. | YOUSEFI M. | Issue Writer Certificate

Keywords

CARBON DECORATIONQ3

BORON NITRIDEQ3

NANOCONEQ3

DENSITY FUNCTIONAL THEORYQ1

Abstract

Density functional theory (DFT) calculations have been performed to investigate the properties of carbon decorated (C-decorated) models of BORON NITRIDE (BN) NANOCONEs. To this aim, the apex and tip of NANOCONE have been substituted by the carbon atoms to represent the C-decorated models. The results indicated that dipole moments and energy gaps could reveal the effects of C-decorations on the properties of BN NANOCONEs. Computations of quadrupole coupling constants (Qcc) for boron-11 and nitrogen-14 of the optimized structures have indicated that those boron and nitrogen atoms close to the C-decorated regions detect the most significant effects of C-decorations. Moreover, these atoms could play dominant role in determining the properties of the C-decorated BN NANOCONEs.

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APA: Copy

NOURI, A., MIRZAEI, M., & YOUSEFI, M.. (2011). COMPUTATIONAL STUDIES OF CARBON DECORATED BORON NITRIDE NANOCONES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 8(3), 183-189. SID. https://sid.ir/paper/207720/en

Vancouver: Copy

NOURI A., MIRZAEI M., YOUSEFI M.. COMPUTATIONAL STUDIES OF CARBON DECORATED BORON NITRIDE NANOCONES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2011;8(3):183-189. Available from: https://sid.ir/paper/207720/en

IEEE: Copy

A. NOURI, M. MIRZAEI, and M. YOUSEFI, “COMPUTATIONAL STUDIES OF CARBON DECORATED BORON NITRIDE NANOCONES,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 8, no. 3, pp. 183–189, 2011, [Online]. Available: https://sid.ir/paper/207720/en

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