Insight from first-principles calculations into the interactions between hydroxybenzoic acids and alkali chloride surfaces

Journal of Physical Chemistry C

Volumn 114, Issue 1, 2010, Pages 460-467

  Chen, Wei ^a   Tegenkamp, Christoph ^a   Pfnür, Herbert ^a   Bredow, Thomas ^b  

^a LEIBNIZ UNIVERSITY HANNOVER   (Germany)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBED MOLECULES; ADSORPTION ENERGIES; ADSORPTION GEOMETRIES; ALKALI CHLORIDES; BENZOIC ACID; CONTACT CHARGING; EDGE STATE; EFFECTIVE BAND GAP; ELECTROSTATIC INTERACTIONS; FIRST-PRINCIPLES CALCULATION; HOMO-LUMO GAPS; HYDROXYBENZOIC ACIDS; INSULATOR SURFACES; INTERACTION STRENGTH; MOLECULAR STATE; NACL SURFACE; NON-POLAR; RESONANT COUPLINGS; SALICYLIC ACIDS; SHORT RANGE INTERACTIONS; SHORT-RANGE FORCES; STEP EDGE; STEPPED SURFACES; VAN DER WAALS; VAN DER WAALS INTERACTIONS; WIDE BAND GAP INSULATOR;

ACIDS; ALKALINITY; BOND STRENGTH (CHEMICAL); DENSITY FUNCTIONAL THEORY; ENERGY GAP; INSULATING MATERIALS; MOLECULAR ORBITALS; MOLECULES; SIMULATED ANNEALING; SODIUM CHLORIDE; VAN DER WAALS FORCES;

ADSORPTION;

EID: 75149139856     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp909308k     Document Type: Article

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