Potential energy surface and dynamics of Pd/MgO(001) system as investigated by periodic density functional calculations and classical molecular dynamics simulations

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers

Volumn 39, Issue 7 B, 2000, Pages 4255-4260

  Endou, Akira ^a   Teraishi, Kazuo ^a   Yajima, Kenji ^a   Yoshizawa, Kentaro ^a   Ohashi, Nobumoto ^a   Takami, Seiichi ^a   Kubo, Momoji ^a   Miyamoto, Akira ^a   Broclawik, Ewa ^b  

^a TOHOKU UNIVERSITY   (Japan)

^b INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

Author keywords

Classical molecular dynamics simulations; Metal oxide support; MgO(001); Morse type two body central force field; Pd; Periodic density functional calculations; Ultrafine metal particles

Indexed keywords

COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); INTERFACES (MATERIALS); MAGNESIA; PALLADIUM; POTENTIAL ENERGY; TIME VARYING SYSTEMS;

CAR-PARINELLO METHOD; INTERATOMIC POTENTIAL PARAMETERS; PERIODIC DENSITY FUNCTIONAL CALCULATIONS; POTENTIAL ENERGY SURFACE (PES); TWO-BODY CENTRAL FORCE FIELD;

MOLECULAR DYNAMICS;

EID: 0034228371     PISSN: 00214922     EISSN: None     Source Type: Journal    
DOI: 10.1143/jjap.39.4255     Document Type: Article

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