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Paper Information

Journal:   JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY   spring 2018 , Volume 15 , Number 1; Page(s) 15 To 25.
 
Paper: 

Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of Tetryl by Density Functional Theory

 
 
Author(s):  JALALI SARVESTANI MOHAMMAD REZA, AHMADI ROYA*
 
* Department of Chemistry, Yadegar e Imam Khomeini (RAH) Shahre rey Azad University, Tehran, Iran
 
Abstract: 
The substitution reaction of pure, silicon doped and germanium doped fullerenes with tetryl were evaluated computationally at two configurations, in this study. For this purpose, all of the studied structures were optimized geometrically, then IR and NBO calculations were performed on them in the temperature range of 298. 15-398. 15 K at 10˚ intervals. The obtained negative values of Gibbs free energy variations (Δ Gf), formation enthalpy alterations (Δ Hf) and great values of the thermodynamic equilibrium constant (Kth) prove that the reaction of the doped and also undoped fullerenes with tetryl is exothermic, spontaneous, one-sided and experimentally feasible. The impact of temperature on the thermodynamic parameters of the reaction was also inspected and the results indicate that 298. 15 K is the optimum temperature for the synthesis of all of the derived products from the interaction of tetryl and the studied nanostructures. The calculated specific heat capacity values (Cv) show that the sensitivity of tetryl to the shock and heat has decreased significantly after its junction to fullerene nanostructures. Moreover, the increasing of N-O bond lengths after the fullerene substitution shows that the explosive power of tetryl has defused after its binding to the surface of fullerene. The obtained density values demonstrate that germanium doped C20 has the best impression on the improvement of the blasting power of tetryl in comparison to ordinary and silicon doped fullerenes.
 
Keyword(s): Tetryl,Fullerene,Density functional theory,Explosives,Silicon and Germanium
 
 
References: 
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APA: Copy

JALALI SARVESTANI, M., & AHMADI, R. (2018). Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of Tetryl by Density Functional Theory. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 15(1), 15-25. https://www.sid.ir/en/journal/ViewPaper.aspx?id=663893



Vancouver: Copy

JALALI SARVESTANI MOHAMMAD REZA, AHMADI ROYA. Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of Tetryl by Density Functional Theory. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY. 2018 [cited 2021May16];15(1):15-25. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=663893



IEEE: Copy

JALALI SARVESTANI, M., AHMADI, R., 2018. Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of Tetryl by Density Functional Theory. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, [online] 15(1), pp.15-25. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=663893.



 
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