Konu "Density Functional Theory" için Fizik Bölümü listeleme
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Theoretical study of hydrogen adsorption in Ti-decorated capped carbon nanotube
(Taylor and Francis Ltd., 2017)We present ab initio study using dispersion-corrected density functional theory calculations to investigate the hydrogen interaction with Ti-coated, one end closed, single-walled carbon nanotube (SWCNT). Our results ...