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Volumn 122, Issue 2, 2005, Pages

CH x hydrogenation on Co(0001): A density functional theory study

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); ELEMENTARY REACTIONS; SUBSURFACES;

EID: 22944486041     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1829257     Document Type: Article
Times cited : (97)

References (54)
  • 34
    • 84856128338 scopus 로고    scopus 로고
    • Ph.D. thesis, Eindhoven University of Technology
    • I. M. Ciobîcǎ, Ph.D. thesis, Eindhoven University of Technology, 2002.
    • (2002)
    • Ciobîcǎ, I.M.1
  • 41
    • 22944435792 scopus 로고    scopus 로고
    • note
    • 3 on the flat and stepped Co(0001). Different surface Monkhorst Pack meshes of k-point sampling in the surface Brillouin zone were used for the p(2×2) and p(4×2) unit cells. The results are listed in the table below. As can be seen, the chemisorption energy differences using these different k-point samplings are small. In this work, we reported results using the k-point samplings of (5×5×1) for p(2×2) unit cells and (2×5×1) for p(4×2) unit cells (stepped surfaces), respectively.
  • 45
    • 22944489837 scopus 로고    scopus 로고
    • note
    • 3 on the flat and stepped Co(0001). In the calculations, the top two layers of the metal atoms on both flat and stepped surfaces were relaxed, as well as the adsorbates. The TSs geometries from surface relaxed systems are almost identical to those of unrelaxed systems. The chemisorption energies and the barriers are listed in the table below. As can be seen, the differences of chemisorption energies and barriers between surface relaxed and unrelaxed systems are very small. In addition, the surface relaxation effect has been tested for other systems in our group and it has been found that it is indeed small [Refs. 34 (a), 38].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.