First-principles calculations of C diffusion through the surface and subsurface of Ag/Ni(1 0 0) and reconstructed Ag/Ni(1 0 0)

Surface Science

Volumn 604, Issue 2, 2010, Pages 186-195

  Zhu, Yi An ^a   Chen, De ^b   Zhou, Xing Gui ^a   Åstrand, Per Olof ^b   Yuan, Wei Kang ^a  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

Adsorption; DFT; Diffusion; Nickel; Silver

Indexed keywords

ADSORPTION PROPERTIES; AG ATOMS; ALLOY SURFACES; BIMETALLIC SURFACES; C ATOMS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; DIFFUSION BEHAVIOR; ENHANCED SURFACE; FIRST-PRINCIPLES CALCULATION; GEOMETRIC PARAMETER; HOLLOW SITES; LOCAL LATTICE; OCTAHEDRAL SITES; PROJECTED DENSITY OF STATE; SIZE MISMATCH; SURFACE MOBILITY;

ADSORPTION; DENSITY FUNCTIONAL THEORY; DIFFUSION; NICKEL; NICKEL ALLOYS; PROBABILITY DENSITY FUNCTION; SILVER;

SILVER ALLOYS;

EID: 72649088125     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.11.005     Document Type: Article

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