Quantum chemical prediction of the adsorption conformations and dynamics at HCOOH-covered ZnO(101̄0) surfaces

International Journal of Quantum Chemistry

Volumn 89, Issue 3, 2002, Pages 172-180

  Persson, Petter ^a,d   Lunell, Sten ^b   Ojame, Lars ^c,d  

^a UPPSALA UNIVERSITY   (Sweden)

^b UNIVERSITY OF GÄVLE   (Sweden)

^c STOCKHOLM UNIVERSITY   (Sweden)

^d LINKÖPING UNIVERSITY   (Sweden)

Author keywords

Ab initio quantum chemical methods and calculations; Carboxylic acid; Chemisorption; Single crystal surfaces; Zinc oxide

Indexed keywords

ADSORPTION; CARBOXYLIC ACIDS; CHEMICAL REACTIONS; CHEMISORPTION; CONFORMATIONS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

ADSORPTION ENERGY; FORMIC ACID; SURFACE MOBILITY; SURFACE RELAXATION;

ZINC OXIDE;

EID: 0037102485     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10316     Document Type: Article

References (30)