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Volumn 107, Issue 44, 2003, Pages 12239-12243

CO-induced modification of the metal/MgO(100) interaction

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BOND STRENGTH (CHEMICAL); CALCULATIONS; CARBON MONOXIDE; CHEMICAL MODIFICATION; DESORPTION; DIFFUSION; MAGNESIA; PALLADIUM; PLATINUM; PROBABILITY DENSITY FUNCTION; SILVER;

EID: 0345415549     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036004i     Document Type: Article
Times cited : (33)

References (39)
  • 20
    • 0344669003 scopus 로고    scopus 로고
    • note
    • The ultrasoft potentials distributed together with the CASTEP code from Accelry were used. For the different atoms, the number of electrons treated in the valence are C(4), O(6), Mg(8), Pd(10), Pt(10), Ag(11), and Au(11). The applied pseudopotentials were generated with the same approximation to the exchange and correlation functional (PBE) as was used in the calculation.
  • 22
    • 85087240235 scopus 로고    scopus 로고
    • note
    • 39 respectively.
  • 31
    • 0344669001 scopus 로고    scopus 로고
    • note
    • The lattice constants and cohesion for the bare metals were calculated to be 3.92 Å and 3.8 eV (Pd), 4.00 Å and 4.7 eV (Pt), 4.14 Å and 2.6 eV (Ag), and 4.18 Å and 3.1 eV (Au). The corresponding experimental data (American Institute of Physics Handbook; Gray, D. E., Ed.; McGraw-Hill: New York, 1972) are 3.89 Å and 3.9 eV (Pd), 3.92, Å and 5.8 eV (Pt), 4.08 Å and 2.8 eV (Ag), and 4.07 Å and 3.8 eV (Au). In the calculation of the bulk properties, 35 special k points were used.
  • 34
    • 0344237566 scopus 로고    scopus 로고
    • note
    • (CO-Pd(1)), 1.17 (CO-Pd(2)), 0.35 (CO-Ag(2)), and 0.41 (CO-Au(2)).
  • 35
    • 0345099799 scopus 로고    scopus 로고
    • note
    • The CO-metal bond strength for the present systems may be compared with 1.53 eV for atop adsorption on Pt(111), which has been calculated within the same computational scheme as the present.
  • 38
    • 0003998388 scopus 로고    scopus 로고
    • Lide, D. R., Ed.; CRC Press: Boca Raton, FL
    • CRC Handbook of Chemistry and Physics; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 1999.
    • (1999) CRC Handbook of Chemistry and Physics


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.