Interaction of Tetryl on the Surface of Nanostructure of Fullerene (C24)

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.

Jalali Sarvestani M.R.; AHMADI R.

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

Journal Paper

Paper Information

Journal: ADVANCED MATERIALS AND NOVEL COATINGS Year:2019 | Volume:7 | Issue:28 Page(s): 1974-1988

Download Full-Text

Persian Verion

View:

833

Download:

Cites:

Information Journal Paper

Title

Interaction of Tetryl on the Surface of Nanostructure of Fullerene (C24)

Author(s)

Jalali Sarvestani M.R. | AHMADI R. | Issue Writer Certificate

Keywords

Tetryl

Density functional theory

Explosives

Silicon

Germanium

Abstract

This paper investigates the interaction of Tetryl on the surface of pure C24, Si-doped C24 and Ge-doped C24 by Density functional theory. For this purpose, the structures of Tetryl, pure and doped fullerenes and their complexes were optimized geometrically. Then, IR and frontier molecular orbital calculations were implemented on them. The obtained adsorption energies, Gibbs free energy variations, enthalpy changes, and thermodynamic equilibrium constants showed that the interaction of Tetryl with pure and doped fullerenes is exothermic, spontaneous, irreversible and experimentally possible. The calculated specific heat capacity values proved the heat sensitivity has declined significantly after adsorption of Tetryl on the surface of nanostructure. The N-O and C-O bond lengths and density of Tetryl complexes with C24 exhibited the detonation pressure, explosion velocity and energetic features of Tetryl have enhanced considerably after its coating on the fullerene. Molecular orbital parameters such as band gap, chemical potential, electrophilicity, chemical hardness, and maximum transferred charge capacity have also been evaluated and the results indicated that the electric conductivity of C24 has decreased after absorbing of Tetryl on the surface of nano-adsorbent. Therefore, fullerene can be used as an electroactive sensing material in the construction of novel electrochemical sensors for the detection of Tetryl.

Cites

No record.

References

No record.

Cite

APA: Copy

Jalali Sarvestani, M.R., & AHMADI, R.. (2019). Interaction of Tetryl on the Surface of Nanostructure of Fullerene (C24). ADVANCED MATERIALS AND NOVEL COATINGS, 7(28 ), 1974-1988. SID. https://sid.ir/paper/270213/en

Vancouver: Copy

Jalali Sarvestani M.R., AHMADI R.. Interaction of Tetryl on the Surface of Nanostructure of Fullerene (C24). ADVANCED MATERIALS AND NOVEL COATINGS[Internet]. 2019;7(28 ):1974-1988. Available from: https://sid.ir/paper/270213/en

IEEE: Copy

M.R. Jalali Sarvestani, and R. AHMADI, “Interaction of Tetryl on the Surface of Nanostructure of Fullerene (C24),” ADVANCED MATERIALS AND NOVEL COATINGS, vol. 7, no. 28 , pp. 1974–1988, 2019, [Online]. Available: https://sid.ir/paper/270213/en

Related Journal Papers