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We have calculated the effect of hydrogen adsorption on the work function and surface relaxation of Ti (0001). Calculations were performed for 100% and 25% coverage of the fcc and hcp adsorption sites as well as 100% coverage of both sites. The average of the relaxations obtained with 100% occupation of the fcc or hcp sites is in excellent agreement with experimental full coverage. With fractional hydrogen coverage, we find considerable difference in the relaxation of the surface Ti atoms, depending on their distances from the hydrogen atom.
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Huda et al. (2005) studied this question.
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