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Volumn 133, Issue 16, 2011, Pages 6142-6145

Activation of ultrathin oxide films for chemical reaction by interface defects

Author keywords

[No Author keywords available]

Indexed keywords

AG(100); BURIED INTERFACE; INTERFACE DEFECTS; METAL SUBSTRATE; MGO FILMS; OXIDE SURFACE; OXIDE-METAL INTERFACE; PERIODIC DENSITY FUNCTIONAL THEORY CALCULATIONS; STRONG ENHANCEMENT; ULTRA-THIN; ULTRA-THIN OXIDE FILMS; WATER DISSOCIATION;

EID: 79955030526     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja200854g     Document Type: Article
Times cited : (40)

References (52)
  • 31
    • 79955004873 scopus 로고    scopus 로고
    • Spin-polarized periodic DFT calculations were performed with the projector-augmented wave method and the Perdew-Wang exchange-correlation functional (PW91) at the single molecule level. (2√;2× 2√;2) R 45° surface supercells are used to remove the intermolecular interaction among neighboring adsorbates on the surfaces. See Supporting Information for details
    • Spin-polarized periodic DFT calculations were performed with the projector-augmented wave method and the Perdew-Wang exchange-correlation functional (PW91) at the single molecule level. (2√;2× 2√;2) R 45° surface supercells are used to remove the intermolecular interaction among neighboring adsorbates on the surfaces. See Supporting Information for details.
  • 32
    • 79955007930 scopus 로고    scopus 로고
    • 2+ of the interface MgO layer. This repositioning of the oxygen atom stabilizes the system by 1.2 eV
    • 2+ of the interface MgO layer. This repositioning of the oxygen atom stabilizes the system by 1.2 eV.
  • 35
    • 79955021942 scopus 로고    scopus 로고
    • 2 molecule in the gas phase
    • 2 molecule in the gas phase.
  • 42
    • 79955045766 scopus 로고    scopus 로고
    • All Bader charges presented here were calculated in a (2√2× 2√2) R 45° supercell composed of four Ag layers and two MgO layers
    • All Bader charges presented here were calculated in a (2√2× 2√2) R 45° supercell composed of four Ag layers and two MgO layers.
  • 50
    • 79955010206 scopus 로고    scopus 로고
    • Experimental observation reveals that Ag bare surface and multilayer MgO islands still coexist with 1-ML island
    • Experimental observation reveals that Ag bare surface and multilayer MgO islands still coexist with 1-ML island.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.