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Volumn 122, Issue 3, 2005, Pages

A density-functional theory study of the interaction of N 2O with Rh(110)

Author keywords

[No Author keywords available]

Indexed keywords

N2O-SURFACE INTERACTIONS; NITROUS OXIDE; TERMINAL-NITROGEN;

EID: 23044446619     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1829652     Document Type: Article
Times cited : (38)

References (59)
  • 16
    • 0037850009 scopus 로고    scopus 로고
    • A. Kokalj, Surf. Sci. 532-535, 213 (2003).
    • (2003) Surf. Sci. , vol.532-535 , pp. 213
    • Kokalj, A.1
  • 26
    • 84856129680 scopus 로고    scopus 로고
    • download page (file: Rh.pbe-rrkjus.UPF)
    • Ultrasoft pseudopotentials (US PPs) used in this work were obtained from the following references. US PPs for nitrogen and oxygen are from Ref. 58, while the US PP for rhodium is taken from http://www.pwscf.org/pseudo.htm download page (file: Rh.pbe-rrkjus.UPF).
  • 30
    • 0033497492 scopus 로고    scopus 로고
    • A. Kokalj, J. Mol. Graphics Modell. 17, 176 (1999), code available from: http://www.xcrysden.org/ (2004).
    • (1999) J. Mol. Graphics Modell. , vol.17 , pp. 176
    • Kokalj, A.1
  • 43
    • 23044502847 scopus 로고    scopus 로고
    • note
    • 2O located far away from the surface.
  • 45
    • 23044436550 scopus 로고    scopus 로고
    • note
    • 2. This is so called Löwdin population analysis.The PDOS projected onto a given atom or a group of atoms is then obtained by summing the PDOSs of all atomic orbitals located on these atoms. In the present case - due to the use of ultrasoft pseudopotentials - the PDOS equation contain also an augmentation term; see Ref. 59 for the corresponding full expression.
  • 46
    • 23044434333 scopus 로고    scopus 로고
    • note
    • v, k is the corresponding energy eigenvalue. In the present case - due to the use of ultrasoft pseudopotentials - this equation contain also an augmentation term; see Ref. 59 for the corresponding full expression.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.