Time-dependent DFT calculations of core electron shake-up states of metal-(free)-phthalocyanines

Radiation Physics and Chemistry

Volumn 75, Issue 11 SPEC. ISS., 2006, Pages 1578-1581

  Brena, B ^a   Luo, Y ^a  

^a ALBANOVA UNIVERSITY CENTER   (Sweden)

Author keywords

Phthalocyanine; Shake up; Time dependent DFT

Indexed keywords

APPROXIMATION THEORY; ELECTRONS; MEASUREMENT THEORY; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; X RAY PHOTOELECTRON SPECTROSCOPY;

NICKEL PHTHALOCYANINES; PHTHALOCYANINE; TIME-DEPENDENT DFT;

DYES;

CARBON; METAL; NICKEL; PHTHALOCYANINE;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; MOLECULE; X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 33750146717     PISSN: 0969806X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.radphyschem.2005.07.017     Document Type: Article

References (12)

1. Ågren H., and Carravetta V. The core electron shake phenomenon. Int. J. Quant. Chem. 42 4 (1992) 685-718
2. Brena B., Luo Y., Nyberg M., Carniato S., Nilson K., Åhlund J., Mårtensson N., Siegbahn H., and Puglia C. Equivalent core hole time dependent density functional theory calculations of C1s shake-up states of phthalocyanine. Phys. Rev. B 70 19 (2004) 195214-195219
3. Brena B., Carniato S., and Luo Y. Functional and basis set dependence of K-edge shake-up spectra of molecules. J. Chem. Phys. 122 18 (2005) 184316-184324
4. Casida, M.E., et al., 1997. DEMON-KS Version 4.0 (deMon Software).
5. Frisch, M.J., et al., 2004. Gaussian 03 (Revision C.02), Gaussian, Inc., Wallingford CT.
6. Grennberg H., Faizon S., and Bäckvall J.-E.B. Obalt tetra(hydroquinone)porphyrin-an efficient electron-transfer reagent in aerobic Pd-catalyzed 1,4-diacetoxylation of 1,3-cyclohexadiene. Angew. Chem. Int. Ed. Engl. 32 2 (1993) 263-264
7. Niwa Y., Kobayashi H., and Tsuchiya T. X-ray photoelectron spectroscopy of tetraphenylporphin and phthalocyanine. J. Chem. Phys. 60 (1974) 799-803
8. Ottaviano L., DiNardo S., Lozzi L., Passacantando M., Picozzi P., and Santucci S. Thin and ultra-thin films of nickel phthalocyanine grown on highly oriented pyrolitic graphite: an XPS, UHV-AFM and air tapping-mode AFM study. Surf. Sci. 373 2-3 (1997) 318-332
9. Papageorgiou N., Ferro Y., Salomon E., Allouche A., Layet J.M., Giovanelli L., and Le Lay G. Geometry and electronic structure of lead phthalocyanine: quantum calculations via density-functional theory and photoemission measurements. Phys. Rev. B 68 23 (2003) 235105-235114
10. Peisert H., Knupfer M., and Fink J. Electronic structure of partially fluorinated copper phthalocyanine (CuPCF4) and its interface to Au(100). Surf. Sci. 515 2-3 (2002) 491-498
11. Schwieger T., Peisert H., Golden M.S., Knupfer M., and Fink J. Electronic structure of the organic semiconductor copper phthalocyanine and K-CuPc studied using photoemission spectroscopy. Phys. Rev. B 66 15 (2002) 155207-155211
12. Thelakkat M., Schmitz C., and Schmidt H.-W. Fully vapor-deposited thin-layer titanium dioxide solar cells. Adv. Mater. 14 8 (2002) 577-581