Comment on "Structural stability of complex hydrides: LiBH(4) revisited".
نویسندگان
چکیده
منابع مشابه
Structural stability of complex hydrides: LiBH4 revisited.
A systematic approach to study the phase stability of LiBH4 based on ab initio calculations is presented. Three thermodynamically stable phases are identified and a new phase of Cc symmetry is proposed for the first time for a complex hydride. The x-ray diffraction pattern and vibrational spectra of the Cc structure agree well with recently reported experimental data on LiBH4. Calculations of t...
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Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically catalysts are required to lower the hydrogen desorption temperature and to facilitate hydrogen uptake in the form of a reversible reaction. The overwhelming focus in the search for catalysing agents has been on compounds containing titanium, but the precise mechanism o...
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We propose a reliable and efficient computational method for predicting elastic and thermal expansion properties in crystals, particularly complex anisotropic molecular solids, and we apply it to the room-temperature orthorhombic P nma phase of LiBH 4. Using density-functional theory, we find thermal expansion coefficients at finite temperature, and we confirm them by temperature-dependent, in ...
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The phase stability and electronic structure of alpha- LiBH(4)-derived nanostructures and possible low energy surfaces of thin films have been investigated using the ab initio projected augmented plane wave method. Structural optimizations based on total energy calculations predicted that, for the alpha- LiBH(4) phase, the (010) surface is the most stable of the possible low-energy surfaces. Th...
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عنوان ژورنال:
- Physical review letters
دوره 97 11 شماره
صفحات -
تاریخ انتشار 2006