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Density Functional Theory (DFT) calculations indicate that energetically stable structure of clean GaN(0001) surface posses (2×1) reconstruction, having every second row of Ga located near plane of N atoms, that gives rise to Ga-related dispersionless surface electronic state, already identified by angle resolved photoelectron spectroscopy (ARPES) measurements [S.S. Dhesi et al. Phys. Rev. B 56 (1997)...
We calculated adsorption energy, work function of different hydrogen adsorption and insertion sites of Ti (0001) (a 7L-slab) outer-layer and interlayer surface based on density functional theory, respectively. It is found that the hcp and fcc sites are the most possible adsorption/insertion locations in the Ti (0001)-(1×1)–H system. The hcp site is more stable than the fcc based on the analyses of...
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