Dissociative adsorption modes of TATB on the Al (111) surface: a DFT investigation
作者： Guo-zheng Zhao , Hui-li Li , Jian-feng Jia , Hai-shun Wu , Ming Lu
DOI: 10.1039/C9RA00989B
关键词:
摘要: Herein, the adsorption modes and electronic structures of TATB/Al (111) systems were investigated using density functional theory (DFT) approach. We found that chemical led to decomposition TATB molecule on Al surface by four modes. All configurations accompanied fractures N–O bonds in nitro groups. In addition, there was a hydrogen atom transfer for 5P. For parallel vertical adsorptions, molecules favored planar or quasi-planar structures. The order total energy with BSSE correction matches well energy. absolute values 6P 6V are highest systems, respectively. Electrons transferred from molecule; this results activation obvious augmentation PDOS (partial states) peaks N O atoms. From molecule, electrons 4P (14.00e) (9.04e) is largest
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sci-hub.se 参考文章(36)
H. H. Cady, A. C. Larson, The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene Acta Crystallographica. ,vol. 18, pp. 485- 496 ,(1965) , 10.1107/S0365110X6500107X
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Su-Qin Zhou, Feng-Qi Zhao, Xue-Hai Ju, Xiao-Chun Cheng, Jian-Hua Yi, A Density Functional Theory Study of Adsorption and Decomposition of Nitroamine Molecules on the Al(111) Surface Journal of Physical Chemistry C. ,vol. 114, pp. 9390- 9397 ,(2010) , 10.1021/JP101137C
Liang Bian, Yuanjie Shu, Jinbao Xu, Lei Wang, Computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene Journal of Molecular Modeling. ,vol. 19, pp. 131- 138 ,(2013) , 10.1007/S00894-012-1533-X
John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, Kieron Burke, Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Physical Review Letters. ,vol. 100, pp. 136406- ,(2008) , 10.1103/PHYSREVLETT.100.136406
Weihua Zhu, Xiaowen Zhang, Tao Wei, Heming Xiao, First-principles study of crystalline mono-amino-2,4,6-trinitrobenzene, 1,3-diamino-2,4,6-trinitrobenzene, and 1,3,5-triamino-2,4,6-trinitrobenzene Journal of Molecular Structure-theochem. ,vol. 900, pp. 84- 89 ,(2009) , 10.1016/J.THEOCHEM.2008.12.031
Yushi Wen, Chaoyang Zhang, Xianggui Xue, Xinping Long, Cluster evolution during the early stages of heating explosives and its relationship to sensitivity: a comparative study of TATB, β-HMX and PETN by molecular reactive force field simulations Physical Chemistry Chemical Physics. ,vol. 17, pp. 12013- 12022 ,(2015) , 10.1039/C5CP00006H
A. S. Cooper, Precise lattice constants of germanium, aluminum, gallium arsenide, uranium, sulphur, quartz and sapphire Acta Crystallographica. ,vol. 15, pp. 578- 582 ,(1962) , 10.1107/S0365110X62001474
Edward Sanville, Steven D. Kenny, Roger Smith, Graeme Henkelman, Improved grid-based algorithm for Bader charge allocation. Journal of Computational Chemistry. ,vol. 28, pp. 899- 908 ,(2007) , 10.1002/JCC.20575
Luzheng Zhang, Sergey V. Zybin, Adri C. T. van Duin, Siddharth Dasgupta, William A. Goddard, Edward M. Kober, Carbon cluster formation during thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-triamino-2,4,6-trinitrobenzene high explosives from ReaxFF reactive molecular dynamics simulations. Journal of Physical Chemistry A. ,vol. 113, pp. 10619- 10640 ,(2009) , 10.1021/JP901353A