A THEORETICAL STUDY ON INTERACTION BETWEEN NITROBENZENE AND CARBON NANOTUBE (A DFT APPROACH)

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.

MALMIR N.; NADERI B.; NADERI F.

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:3 Page(s): 205-209

Download Full-Text

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

Persian Verion

View:

1,020

Download:

133

Cites:

Information Journal Paper

Title

A THEORETICAL STUDY ON INTERACTION BETWEEN NITROBENZENE AND CARBON NANOTUBE (A DFT APPROACH)

Author(s)

MALMIR N. | NADERI B. | NADERI F. | Issue Writer Certificate

Keywords

NBOQ2

DFTQ2

HOMO- LUMO GAPQ2

NANOTUBEQ3

NITROBENZENEQ3

Abstract

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations based method B3LYP/6-31G* were carried out to study the interaction of carbon NANOTUBE (8, 0) with NITROBENZENE in two situations perpendicular and parallel. Formation energies of compounds, charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and the HOMO-LUMO band gap were calculated. The parallel direction is more stable than the perpendicular direction. The lower HOMO-LUMO gaps confirm this stability.

Cites

No record.

References

No record.

Cite

APA: Copy

MALMIR, N., NADERI, B., & NADERI, F.. (2011). A THEORETICAL STUDY ON INTERACTION BETWEEN NITROBENZENE AND CARBON NANOTUBE (A DFT APPROACH). JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 8(3), 205-209. SID. https://sid.ir/paper/207718/en

Vancouver: Copy

MALMIR N., NADERI B., NADERI F.. A THEORETICAL STUDY ON INTERACTION BETWEEN NITROBENZENE AND CARBON NANOTUBE (A DFT APPROACH). JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2011;8(3):205-209. Available from: https://sid.ir/paper/207718/en

IEEE: Copy

N. MALMIR, B. NADERI, and F. NADERI, “A THEORETICAL STUDY ON INTERACTION BETWEEN NITROBENZENE AND CARBON NANOTUBE (A DFT APPROACH),” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 8, no. 3, pp. 205–209, 2011, [Online]. Available: https://sid.ir/paper/207718/en

Related Journal Papers