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Volumn 111, Issue 18, 2007, Pages 6668-6677

Chemical properties of small au clusters: An analysis of the local site reactivity

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL PROPERTIES; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; MOLECULAR ORBITALS;

EID: 34249712852     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp0676179     Document Type: Article
Times cited : (74)

References (47)
  • 25
    • 34249667031 scopus 로고    scopus 로고
    • See the DTU web page: https://wiki.fysik.dtu.dk/dacapo.
    • See the DTU web page: https://wiki.fysik.dtu.dk/dacapo.
  • 31
    • 34249662530 scopus 로고    scopus 로고
    • For simplicity in the discussion of chemical effects, we plot in Figure 3 the results from a non-spin-polarized calculation. Spin polarization causes only a tiny splitting of the levels and a decrease of 0.05-0.10 eV in the total energy.
    • For simplicity in the discussion of chemical effects, we plot in Figure 3 the results from a non-spin-polarized calculation. Spin polarization causes only a tiny splitting of the levels and a decrease of 0.05-0.10 eV in the total energy.
  • 32
    • 33645508964 scopus 로고    scopus 로고
    • For a description of the d-band model, which rationalizes the features of atomic bonding to transition metal surfaces, see, for example:, The chemistry underlying the adsorbate-metal interaction is analogous in the cases of the cluster and extended surface substrates, involving the interaction with either a discrete set or a continous band of d states
    • For a description of the d-band model, which rationalizes the features of atomic bonding to transition metal surfaces, see, for example: Hammer, B.; Nørskov, J. K. Adv. Catal. 2000, 45, 71. The chemistry underlying the adsorbate-metal interaction is analogous in the cases of the cluster and extended surface substrates, involving the interaction with either a discrete set or a continous band of d states.
    • (2000) Adv. Catal , vol.45 , pp. 71
    • Hammer, B.1    Nørskov, J.K.2
  • 40
    • 34249699437 scopus 로고    scopus 로고
    • For the horizontal case, two conformers (which differ by the fact of the Au atoms binding at either nearest-neighbor or next-nearest-neighbor surface oxygen anions, respectively) were considered, having similar binding energies; for simplicity, only one of them is shown in the figure
    • For the horizontal case, two conformers (which differ by the fact of the Au atoms binding at either nearest-neighbor or next-nearest-neighbor surface oxygen anions, respectively) were considered, having similar binding energies; for simplicity, only one of them is shown in the figure.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.