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

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MALMIR N.; NADERI B.; NADERI F.

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Paper Information

Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2011 | Volume:8 | Issue:3 Page(s): 205-209

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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.

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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

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