Molecular chemisorption on open metal sites in Cu3 (benzenetricarboxylate) 2: A spatially periodic density functional theory study

Journal of Chemical Physics

Volumn 133, Issue 9, 2010, Pages

  Watanabe, Taku ^a   Sholl, David S ^a  

^a Georgia Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL INTERACTIONS; CU ATOMS; DFT CALCULATION; EFFECT OF WATER; ELASTIC BEHAVIOR; INTERACTION ENERGIES; METAL ORGANIC FRAMEWORK; METAL SITES; MOLECULAR ADSORPTION; MOLECULAR CHEMISORPTION; PERIODIC DENSITY FUNCTIONAL THEORY; PLANE WAVE; PRESSURE AND TEMPERATURE; SINGLE MOLECULE;

ADSORPTION; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; MAGNETIC MOMENTS; MOLECULES; NUCLEAR ENERGY; POTENTIAL ENERGY; PYRIDINE;

BINDING ENERGY;

EID: 77956428366     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3479041     Document Type: Article

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