Engineering of band gap in metal-organic frameworks by functionalizing organic linker: A systematic density functional theory investigation

Journal of Physical Chemistry C

Volumn 118, Issue 9, 2014, Pages 4567-4577

  Pham, Hung Q ^a,b,c   Mai, Toan ^a   Pham Tran, Nguyen Nguyen ^a,b   Kawazoe, Yoshiyuki ^d   Mizuseki, Hiroshi ^d   Nguyen Manh, Duc ^e  

^a UNIVERSITY OF NATURAL SCIENCES   (Viet Nam)

^b INSTITUTE FOR COMPUTATIONAL SCIENCE AND TECHNOLOGY   (Viet Nam)

^c Molecular and NanoArchitecture Center   (Viet Nam)

^d TOHOKU UNIVERSITY   (Japan)

^e CULHAM SCIENCE CENTRE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC BAND STRUCTURE; ELECTRONIC STRUCTURE CALCULATIONS; ENGINEERING APPLICATIONS; ISORETICULAR METAL-ORGANIC FRAMEWORKS; METAL ORGANIC FRAMEWORK; SEMICONDUCTOR PROPERTIES; THIOPHENE-2 ,5-DICARBOXYLIC ACIDS; VALENCE-BAND MAXIMUMS;

AROMATIC COMPOUNDS; BROMINE; CHLORINE; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FLUORINE; FUNCTIONAL GROUPS; IODINE; JAVA PROGRAMMING LANGUAGE; MATERIALS PROPERTIES;

ENERGY GAP;

EID: 84897699157     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp405997r     Document Type: Article

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