Sulfur adsorption on an iron (001) surface by ab initio molecular dynamics

Surface Science

Volumn 363, Issue 1-3, 1996, Pages 100-104

  Kishi, Tatsuya ^a   Itoh, Satoshi ^a  

^a TOSHIBA CORPORATION   (Japan)

Author keywords

Ab initio quantum chemical methods and calculations; Adatoms; Chemisorption; Computer simulations; Density functional calculations; Iron; Low index single crystal surfaces; Magnetic surfaces; Molecular dynamics; Sulfur; Surface relaxation and reconstruction

Indexed keywords

ATOMS; CALCULATIONS; IRON; MAGNETIC MOMENTS; MOLECULAR DYNAMICS; POLARIZATION; SULFUR; SURFACE PHENOMENA; SURFACES;

EQUILIBRIUM STRUCTURE; IRON SURFACE; SULFUR ADSORPTION;

ADSORPTION;

EID: 0030206529     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(96)00116-1     Document Type: Article

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