The influence of oxygen adsorption on the electronic structure of copper phthalocyanine

• Published in: Vacuum Vol. 46; no. 5; pp. 465 - 467
• Main Authors: Szczepaniak, B, Bra̧giel, P
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Oxford Elsevier Ltd 01-05-1995; Elsevier
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Physics; Polymers and organic compounds; Oxygen; Adsorption; Metallophthalocyanine; Theoretical study; SCF calculations; Ab initio calculations; Copper complexes
• ISSN: 0042-207X; 1879-2715
• DOI: 10.1016/0042-207X(94)00107-3

Ab initio calculations at the SCF level were performed in order to determine the electronic structure of copper phthalocyanine (CuPc) and its changes under interaction with the O
2 molecule. The calculated energy levels of CuPc appeared to be in good accordance with other available theoretical data. Determining the electronic structure of the CuPc-O
2 system allowed explanation of the considerable changes in electrical conductivities in CuPc solid state.