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Volumn 15, Issue 2, 2003, Pages

First-principles study of CO adsorption on ZnO surfaces

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BINDING ENERGY; CARBON MONOXIDE; CHEMISORPTION; CRYSTAL ORIENTATION; HYDROGEN; MONOLAYERS; NUMERICAL ANALYSIS; PROBABILITY DENSITY FUNCTION; SATURATION (MATERIALS COMPOSITION);

EID: 0037460397     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/15/2/112     Document Type: Letter
Times cited : (57)

References (27)
  • 11
    • 0013059218 scopus 로고    scopus 로고
    • private communication
    • Staemmler V private communication
    • Staemmler, V.1
  • 22
    • 0013114371 scopus 로고    scopus 로고
    • Preprint: xxx.lanl.gov/abs/cond-mat/0206549
    • Meyer B and Marx D 2002 Preprint: xxx.lanl.gov/abs/cond-mat/0206549
    • (2002)
    • Meyer, B.1    Marx, D.2
  • 23
    • 0013058235 scopus 로고    scopus 로고
    • note; private communication
    • With a post -SCF density-functional correlation-correction to the HF total-energy, the 'C-down' orientation becomes already slightly more favorable [9]. However, only if correlation effects are included in the SCF cycle to improve the CO multipole moments can the 'C-down' absorption energy become significantly lower than the 'O-down' binding energy (Staemmler V, private communication).
    • Staemmler, V.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.