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Volumn 110, Issue 1, 2006, Pages 367-376

DFT study of a weakly π-bonded C2H4 on oxygen-covered Ag(100)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; OXYGEN; PROBABILITY DENSITY FUNCTION; SILVER;

EID: 31344478593     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0535184     Document Type: Article
Times cited : (21)

References (54)
  • 33
    • 84906393224 scopus 로고    scopus 로고
    • Ultrasoft pseudopotentials (US PP) for H, C, and Ag were taken from the PWscf PseudoPotential Download Page: http://www.pwscf. org/pseudo.htm (files: H.pbe-rrkjus.UPF, C.pbe-rrkjus.UPF, and Ag.pbe-d-rrkjus.UPF). The US PP for oxygen is the one used in ref 54.
    • PWscf PseudoPotential Download Page
  • 37
    • 0141991888 scopus 로고    scopus 로고
    • Kokalj, A. Comput. Mater. Sci. 2003, 28, 155. Code available from http://www.xcrysden.org/.
    • (2003) Comput. Mater. Sci. , vol.28 , pp. 155
    • Kokalj, A.1
  • 39
    • 84906411295 scopus 로고    scopus 로고
    • note
    • 2 molecule are calculated within the spin-polarized GGA.
  • 42
    • 84906382448 scopus 로고    scopus 로고
    • note
    • The excess electron charge on a given atom is estimated by projecting the plane-wave eigenstates to atomic orbitals of that particular atom. With this procedure, usually 1-2% of the charge is lost.
  • 52
    • 84906396908 scopus 로고    scopus 로고
    • note
    • yz, or a linear combination of the two depending on the helicopter orientation of the molecule.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.