Ewald methods for polarizable surfaces with application to hydroxylation and hydrogen bonding on the (012) and (001) surfaces of α-Fe2O3

Surface Science

Volumn 385, Issue 2-3, 1997, Pages 217-239

  Wasserman, E ^a   Rustad, J R ^a   Felmy, A R ^a   Hay, B P ^a   Halley, J W ^b  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b University of Minnesota   (United States)

Author keywords

Computer simulations; Iron oxide; Low index single crystal surfaces; Molecular dynamics; Single crystal surfaces; Surface relaxation and reconstruction

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; GAS ADSORPTION; HYDROGEN BONDS; HYDROXYLATION; MOLECULAR DYNAMICS; POLARIZATION; SINGLE CRYSTALS; SURFACE STRUCTURE; SURFACE TREATMENT;

EWALD METHOD; HEMATITE; LOW INDEX SINGLE CRYSTALS; SURFACE RECONSTRUCTION;

IRON OXIDES;

EID: 0031199578     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(97)00144-1     Document Type: Article

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