Theoretical prediction of electronic structures of fully π-conjugated zinc oligoporphyrins with curved surface structures

Journal of Chemical Physics

Volumn 120, Issue 17, 2004, Pages 7963-7970

  Yamaguchi, Yoichi ^a  

^a KRI ^*  (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; BOUNDARY CONDITIONS; CARBON NANOTUBES; ELECTRIC EXCITATION; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; ENERGY ABSORPTION; ENERGY GAP; FERMI LEVEL; FERMI SURFACE; MOLECULAR STRUCTURE; PHOTOSYNTHESIS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SURFACE STRUCTURE; ZINC COMPOUNDS;

GENERALIZED GRADIENT APPROXIMATION (GDA); HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO); LOWEST UNOCCUPIED MOLECULAR ORBITAL (LUMO); TIME DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT); ULTRASOFT PSEUDOPOTENTIALS (USP);

PORPHYRINS;

EID: 2442628187     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1690759     Document Type: Article

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