First principles calculations on the effect of pressure on SiH4(H2)2 |
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| Authors: | KV Shanavas HK Poswal Surinder M Sharma |
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| Institution: | 1. Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan;2. Department of Earth and Space Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan;1. Department of Geology and Environmental Geosciences, Northern Illinois University, DeKalb, IL 60115, United States;2. Department of Physics and Astronomy, Indiana University South Bend, South Bend, IN 46634, United States;3. Center for Advanced Radiation Sources, University of Chicago, Chicago, IL 60637, United States;1. High Pressure & Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai 400085, India;2. Homi Bhabha National Institute, Mumbai 400094, India;3. Atomic & Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai 400085, India;4. International Institute for Accelerator Applications, University of Huddersfield, Queensgate, Huddersfield HD1 3DH, UK;1. Department of Health Policy and Administration, Washington State University, Spokane, WA 99210-1495, USA;2. Department of Health Administration and Policy, George Mason University, Fairfax, VA 22030-4444, USA;3. Department of Health Policy and Management, University of North Carolina, Chapel Hill, NC 27599-7411, USA;1. School of Nursing and Midwifery, Faculty of Medicine, Nursing and Health Sciences, Monash University, 3800, Melbourne Victoria, Australia;2. Peninsula Health, Hastings Road Frankston, Australia |
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| Abstract: | The effect of pressure on the strength of H2 covalent bond in the molecular solid SiH4(H2)2 has been investigated using quantum molecular dynamics simulations and charge density analysis. Our calculations show, in agreement with the implications of the experimental results, that substantial elongation of H2 bond can be achieved at low pressures, with the onset of rapid changes close to 40 GPa. Model calculations show redistribution of charge from bonding to antibonding states to be responsible for the behavior. Our computed Raman spectra confirm the dynamic exchange of hydrogen atoms speculated to be operative in SiH4–D2 mixture by experiments. This exchange is shown to be a three step process driven by thermal fluctuations. |
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