Theoretical study on the electronic absorption spectra and molecular orbitals of ten novel ruthenium sensitizers derived from N3 and K8

Journal of Molecular Graphics and Modelling

Volumn 29, Issue 3, 2010, Pages 498-505

  Guo, Ping ^a   Ma, Ruimin ^a   Guo, Lianshun ^a   Yang, Linlin ^a   Liu, Jifeng ^a   Zhang, Xianxi ^a   Pan, Xu ^b   Dai, Songyuan ^b  

^a LIAOCHENG UNIVERSITY   (China)

^b INSTITUTE OF PLASMA PHYSICS   (China)

Author keywords

DFT calculations; Dye sensitized solar cells; Electronic absorption spectra; Molecule design; Orbital energy level

Indexed keywords

BIPYRIDINES; CARBOXYL GROUPS; DFT CALCULATION; DOUBLE BONDS; DYE-SENSITIZED SOLAR CELLS; ELECTRONIC ABSORPTION SPECTRA; ENERGY LEVEL; FRONTIER MOLECULAR ORBITALS; ORBITAL ENERGY LEVELS; PHOTON-TO-CURRENT CONVERSION EFFICIENCY; RUTHENIUM COMPLEXES; RUTHENIUM SENSITIZERS; SPATIAL DISTRIBUTION; THEORETICAL STUDY; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

ABSORPTION; ABSORPTION SPECTRA; CHEMICAL BONDS; CONVERSION EFFICIENCY; ELECTRON ENERGY LEVELS; LIGHT ABSORPTION; MOLECULAR MODELING; MOLECULAR ORBITALS; PHOTOELECTROCHEMICAL CELLS; RUTHENIUM; RUTHENIUM COMPOUNDS; SOLAR CELLS; SOLAR ENERGY; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

BIPYRIDINE; CARBOXYL GROUP; RUTHENIUM DERIVATIVE;

ABSORPTION SPECTROSCOPY; ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY; PRIORITY JOURNAL; SENSITIZATION; THEORETICAL STUDY;

ABSORPTION; COLORING AGENTS; COMPUTER SIMULATION; ELECTRONICS; LIGHT; MODELS, THEORETICAL; MOLECULAR STRUCTURE; PHOTOCHEMISTRY; RUTHENIUM; SOLAR ENERGY;

EID: 78649496641     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.10.002     Document Type: Article

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