Hydrogen Adsorption of Ti-Decorated Boron Nitride Nanotube: A Density Functional Based Tight Binding Molecular Dynamics Study
The hydrogen adsorption capabilities of Titanium functionalized single-walled BN nanotubes (BNNTs) with B–N defects was assessed by density-functional theory tight binding (DFTB) method. According to the DFTB molecular dynamics simulations, the BNNT structures were thermodynamically stable, the Ti a...
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Main Authors: | Mananghaya, Michael Rivera, Santos, Gil Nonato, Yu, Dennis |
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Archīum Ateneo
2018
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在線閱讀: | https://archium.ateneo.edu/physics-faculty-pubs/90 https://link.springer.com/article/10.1007/s10450-018-9971-0 |
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