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Atomic Cu adsorption on defect-free SrTiO 3(0 0 1) surface

Atomic Cu adsorption on defect-free SrTiO 3(0 0 1) surface,10.1016/j.cplett.2011.05.010,Chemical Physics Letters,Wei Wei,Ying Dai,Kangrong Lai,Meng Gu

Atomic Cu adsorption on defect-free SrTiO 3(0 0 1) surface  
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Atomic Cu adsorption on SrTiO3(001) surface was studied via the first-principles calculations. On TiO2-terminated(001) surface, Cu prefers to be adsorbed at a 4-hold hollow site and covalently bonds four oxygen atoms. Work function is lowered due to the charge transfer from Cu to SrTiO3. On SrO-termination, Cu is adsorbed over an oxygen atom and intra-unit charge polarization mainly contributes to the bonding. It has been identified that Cu plays as an electron trapping center and a mediating role in charge transfer from photon excited SrTiO3 to target compounds. The photogenerated electron–hole pairs can be separated effectively.
Journal: Chemical Physics Letters - CHEM PHYS LETT , vol. 510, no. 1, pp. 104-108, 2011
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