First-principles study of atomic hydrogen adsorption on Fe 3O4(100)

Surface Science

Volumn 605, Issue 11-12, 2011, Pages 1067-1073

  Sun, X ^a,b   Kurahashi, M ^a   Pratt, A ^a,c   Yamauchi, Y ^a  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^c UNIVERSITY OF YORK   (United Kingdom)

Author keywords

Density functional calculation; Half metallic surface; Surface states

Indexed keywords

ATOMIC HYDROGEN; ATOMIC STRUCTURE; BAND GAPS; CHARGE DENSITY DISTRIBUTIONS; DEEP LEVEL; DENSITY-FUNCTIONAL CALCULATIONS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HALF METALS; HALF-METALLIC; HYDROGEN ADSORPTION; HYDROGEN ATOMS; JAHN TELLER DISTORTIONS; O-H BOND; REDISTRIBUTION PROCESS; SPIN-UP; SURFACE OXYGEN; SURFACE STATE BANDS; SURFACE STATES; TETRAHEDRAL IRON; UNIT CELLS;

ATOMS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; HYDROGEN; OXYGEN; SURFACE MEASUREMENT;

GAS ADSORPTION;

EID: 79955521070     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2011.03.006     Document Type: Article

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