Structure and property correlation for Ag deposition on α-Al 2O3 - A first principle study

Journal of Molecular Graphics and Modelling

Volumn 23, Issue 5, 2005, Pages 447-456

  Chatterjee, Abhijit ^a,b   Niwa, Syuichi ^b   Mizukami, Fujio ^b  

^a Accelrys KK   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

Ag atomic packing; Ag deposition; Alpha alumina; CASTEP; First principle study; Structure and property correlation

Indexed keywords

ALUMINA; BONDING; DEPOSITION; HYDROXYLATION; INTERFACES (MATERIALS); REACTION KINETICS; RELAXATION PROCESSES;

AB INITIO METHOD; ATOMIC PACKING; HYDROXYLATED SURFACES; INTER-PLANAR RELAXATION;

SILVER;

ALUMINUM OXIDE; HYDROXYL GROUP; SILVER CHLORIDE;

AB INITIO CALCULATION; ARTICLE; BINDING AFFINITY; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; HYDROXYLATION; PRIORITY JOURNAL;

ALUMINUM OXIDE; BINDING SITES; COMPUTER SIMULATION; ELECTROSTATICS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; SILVER; SURFACE PROPERTIES;

EID: 15344339460     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2005.01.002     Document Type: Article

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