A DFT-D study on influences of molecular vacancy,water and ethylenediamine substitutions on structural and electronic properties of nitromethane |
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| Institution: | 1. School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031, People''s Republic of China;2. Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu 610031, People''s Republic of China;3. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, People''s Republic of China;4. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi''an 710072, People''s Republic of China;1. School of Science, Jiangsu University of Science and Technology, Zhenjiang 212003, China;2. Complex Systems and Network Science Research Center, Southeast University, Nanjing 210096, China;3. School of Mathematical Sciences, Nanjing Normal University, Nanjing 210097, China;1. Department of Physics, Bahauddin Zakariya University, Multan 60800, Pakistan;2. Department of Physics, Government of College University Faisalabad, Layyah Campus, Layyah 31200, Pakistan;3. Department of Civil Engineering, Bahauddin Zakariya University, Multan 60800, Pakistan;1. Institute of Nonlinear Science, Shaoxing University, Shaoxing 312000, China;2. Institute of Nonlinear Physics, Zhejiang Normal University, Jinhua 321004, China |
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| Abstract: | Structural and electronic properties of vacancy, water and ethylenediamine substitutions in nitromethane were calculated using the first-principles density-functional theory. The results indicate both vacancy and substitution decrease the band gaps, which suggests the sensitivity of nitromethane has been enhanced. Compared with vacancy and water substitution, ethylenediamine substitution even more distinctly decreases the band gap. It suggests that ethylenediamine substitution has a more remarkable effect on the sensitivity of nitromethane. The calculated formation energies show that the formations of these defects from pure crystals need extra energies. And the elastic constants of defective crystals imply a weak performance in elastic deformation. |
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