Searched for: subject:"Density%5C+functional%5C+theory"
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Sunnardianto, G.K. (author), Bokas, G. (author), Hussein, A. (author), Walters, C.L. (author), Moultos, O.A. (author), Dey, P. (author)
A combined density functional theory and molecular dynamics approach is employed to study modifications of graphene at atomistic level for better H2 storage. The study reveals H2 desorption from hydrogenated defective graphene structure, V222, to be exothermic. H2 adsorption and desorption processes are found to be more reversible for V222 as...
article 2021
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Martynow, M. (author), Glowienka, D. (author), Szmytkowski, J. (author), Galagan, Y. (author), Guthmuller, J. (author)
An experimental and theoretical investigation is reported to analyze the relation between the structural and absorption properties of CH3NH3PbI3 in the tetragonal phase. More than 3000 geometry optimizations were performed to reveal the structural disorder and identify structures with the lowest energies. The electronic structure calculations...
article 2019
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Mameli, A. (author), Merkx, M.J.M. (author), Karasulu, B. (author), Roozeboom, F. (author), Kessels, W.E.M.M. (author), MacKus, A.J.M. (author)
Area-selective atomic layer deposition (ALD) is rapidly gaining interest because of its potential application in self-aligned fabrication schemes for next-generation nanoelectronics. Here, we introduce an approach for area-selective ALD that relies on the use of chemoselective inhibitor molecules in a three-step (ABC-type) ALD cycle. A process...
article 2017