Quantum chemistry investigation of rigid A-IRMOF-M0 series (A = zinc, cadmium, and alkaline-earth metals) on crystal structure, electronic structure, formation energy, chemical bonding, and optical properties Dedicated to Professor Roald Hoffmann on the occasion of his 75th birthday.

Microporous and Mesoporous Materials

Volumn 183, Issue , 2014, Pages 218-233

  Yang, Li Ming ^a  

^a UNIVERSITY OF OSLO   (Norway)

Author keywords

Chemical bonding; DFT calculations; Formation energy; Metal organic framework; Optical properties

Indexed keywords

CHEMICAL BONDINGS; DFT CALCULATION; ELECTRONIC STRUCTURE CALCULATIONS; EXPERIMENTAL CONFIRMATION; FORMATION ENERGIES; ISORETICULAR METAL-ORGANIC FRAMEWORKS; LINEAR OPTICAL PROPERTIES; METAL ORGANIC FRAMEWORK;

CHEMICAL BONDS; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; JAVA PROGRAMMING LANGUAGE; OPTOELECTRONIC DEVICES; QUANTUM CHEMISTRY; ZINC;

OPTICAL PROPERTIES;

EID: 84886264628     PISSN: 13871811     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.micromeso.2013.09.031     Document Type: Article

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