ISC, DOAJ, CAS, Google Scholar......

Document Type : Research Paper


Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University


In thisresearch, the formed reaction derivative of matter [b-5,1] Tetrazolo [4,2,1] Teriazine (TTA) with boron nitride cage Nano-structure was studied in different temperature conditions by DFT method. For this purpose, first, the materials on both sides of the reaction were the geometric optimization, then, calculation related to the thermodynamic parameters were done on all them. Then, the values of ∆S, ∆H and ∆G of this reaction at different temperatures are obtained by the difference in the sum of these parameters in the products to the primary materials and in the final, the best temperature for the synthesis of the explosive material derivative was evaluated according to the resulting thermodynamic parameters


[1] N. Maddah Zadeh Darini, R. Ahmadi, Int. J. New. Chem., 2, 228 (2015).
[2] R. Ghiasi, R. Ahmadi, Int. J. New. Chem., 1, 30 (2014).
[3] R. Ahmadi, M. R. Jalali Sarvestani, B. Sadeghi, Int. J. Nano. Dimens., 9, 325-335.
[4] M. R. Jalali Sarvestani, T. Boroushaki, M. Ezzati, Int. J. New. Chem., 5, 428 (2018).
 [5] R. Ahmadi, M. Ebrahimikia, Phys. Chem. Res., 5, 617 (2017).
[6] M. Ezzati, R. Ahmadi, T. Boroushaki, E. S. Mirkamali, B. Farhang, Int. J. New. Chem., 5, 435 (2018).
[7] H. Ono, and K. Koyanagi, Appl. Phys.Lett., 77, 1431 (2000).
[8] Min Fu, Yalin Li, Siwei wu, Peng Lu, Jing Liu, Fan Dong, Appl. Surf. Sci., 258, 15857 (2011).
[9] H. Fu, C. Pan, W. Yao, Y. Zhu, J. Phys.Chem. B., 109, 22432 (2005).
[10] K. Vignesh, A. Suganthi , M. Rajarajan,S.A. Sara, Powder Technol., 224, 331 (2012).
[11] C. Karunakaran, A. Vijayabalan, and G.Manikandan, Superlattices Microstruct., 51,
443 (2012).
[12] R. H. Rosalie, K. H. Takuya Tsuzuki, Mater. Chem. and Phys., 132, 1035 (2012).
[13] N. Upadhayay, Chem. Sci. Trans., 2(2),455, (2013).
[14] A. Tomkiewicz, J. Kłak, J. Mroziński,Materials Science-Poland, 22, 3, (2004).
[15] R. J. Usha, J. A. M. Mani, V. Joseph,Archives of Appl. Sci. Res., 4(1), 638 (2012).
[16] M. Kooti, Z. Noori, J. Appl. Chem. Res.,4(14), 47, (2010).
[17] L. Dobrzañska, G. Wrzeszcz, A. Grodzicki,F. Rozpłoch, Polish J. Chem., 74, 1017 (2000).