INVESTIGATING THE EFFECTS OF MOLECULAR OXYGEN IMPURITY ON THE QUADRUPOLE COUPLING CONSTANTS OF BORON NITRIDE NANOTUBES: COMPUTATIONAL STUDIES

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

NOURI A.; YOUSEFI M.; MIRZAEI M.

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2011 | Volume:8 | Issue:1 Page(s): 47-54

Download Full-Text

Persian Verion

View:

668

Download:

127

Cites:

Information Journal Paper

Title

INVESTIGATING THE EFFECTS OF MOLECULAR OXYGEN IMPURITY ON THE QUADRUPOLE COUPLING CONSTANTS OF BORON NITRIDE NANOTUBES: COMPUTATIONAL STUDIES

Author(s)

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

Keywords

DENSITY FUNCTIONAL THEORYQ1

MOLECULAR OXYGEN IMPURITYQ3

BORON NITRIDE NANOTUBEQ2

NUCLEAR QUADRUPOLE RESONANCEQ3

Abstract

DENSITY FUNCTIONAL THEORY (DFT) calculations have been performed to investigating the effects of the MOLECULAR OXYGEN IMPURITY on the quadrupole coupling constant (Qcc) parameters of armchair and zigzag BORON NITRIDE NANOTUBEs (BNNTs). Optimization processes have been performed to relax the original and impure structures of the investigated BNNTs. Afterwards, the Qcc parameters have been evaluated for the boron and nitrogen atoms of the optimized BNNTs. The results have indicated that the Qcc parameters of boron and nitrogen atoms could detect the effects of oxygen impurity in the structure of BNNTs, in which the changes of those nitrogen atoms close to the impure region are more obvious. The B3LYP and B3PW91 exchange-correlation functional methods and the 6-31G* standard basis set as implemented in the Gaussian 98 package have been employed for performing the calculations.

Cites

No record.

References

No record.

Cite

APA: Copy

NOURI, A., YOUSEFI, M., & MIRZAEI, M.. (2011). INVESTIGATING THE EFFECTS OF MOLECULAR OXYGEN IMPURITY ON THE QUADRUPOLE COUPLING CONSTANTS OF BORON NITRIDE NANOTUBES: COMPUTATIONAL STUDIES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 8(1), 47-54. SID. https://sid.ir/paper/207710/en

Vancouver: Copy

NOURI A., YOUSEFI M., MIRZAEI M.. INVESTIGATING THE EFFECTS OF MOLECULAR OXYGEN IMPURITY ON THE QUADRUPOLE COUPLING CONSTANTS OF BORON NITRIDE NANOTUBES: COMPUTATIONAL STUDIES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2011;8(1):47-54. Available from: https://sid.ir/paper/207710/en

IEEE: Copy

A. NOURI, M. YOUSEFI, and M. MIRZAEI, “INVESTIGATING THE EFFECTS OF MOLECULAR OXYGEN IMPURITY ON THE QUADRUPOLE COUPLING CONSTANTS OF BORON NITRIDE NANOTUBES: COMPUTATIONAL STUDIES,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 8, no. 1, pp. 47–54, 2011, [Online]. Available: https://sid.ir/paper/207710/en

Related Journal Papers