Journal
CHEMPHYSCHEM
Volume 17, Issue 14, Pages 2137-2145Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201600207
Keywords
chalcogenides; selenides; copper; density functional theory; scanning tunneling microscopy
Funding
- National Science Foundation (NSF) [CHE-1507223]
- Ministry of Education, Culture, Sports, Science, and Technology (MEXT)
- Division of Chemical Sciences, Basic Energy Sciences, U.S. Department of Energy (DOE)
- U.S. DOE [DE-AC02-07CH11358]
- Office of Science of the U.S. DOE [DE-AC02-05CH11231]
- Grants-in-Aid for Scientific Research [15H02025] Funding Source: KAKEN
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1507223] Funding Source: National Science Foundation
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Using scanning tunneling microscopy (STM), we observed that adsorption of Se on Cu(111) produced islands with a (root 3 x root 3)R30 degrees structure at Se coverages far below the structure's ideal coverage of 1/3 monolayer. On the basis of density functional theory (DFT), these islands cannot form due to attractive interactions between chemisorbed Se atoms. DFT showed that incorporating Cu atoms into the root 3-Se lattice stabilizes the structure, which provided a plausible explanation for the experimental observations. STM revealed three types of root 3 textures. We assigned two of these as two-dimensional layers of strained CuSe, analogous to dense planes of bulk klockmannite (CuSe). Klockmannite has a bulk lattice constant that is 11% shorter than root 3 times the surface lattice constant of Cu(111). This offers a rationale for the differences observed between these textures, for which strain limits the island size or distorts the root 3 lattice. STM showed that existing step edges adsorb Se and facet toward < 1 (2) over bar1 >, which is consistent with DFT.
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