Formation of indium arsenide atomic wires on the In/Si(111)-4 × 1 surface
Sign Up to like & getrecommendations! Published in 2017 at "Superlattices and Microstructures"
DOI: 10.1016/j.spmi.2017.01.016
Abstract: Abstract Density functional theory calculations have been applied to describe the formation of InAs atomic-size wires on the In/Si(111)–4 × 1 surface. Two different coverages, ¼ ML and ½ ML, were considered. We have taken in to… read more here.
Keywords: surface; atomic wires; surface formation; 111 surface ... See more keywords
Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT + U.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01178
Abstract: Approximate semilocal density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT + U approach only improves surface… read more here.
Keywords: dft; molecular dft; surface formation; metal ... See more keywords