Density functional calculations on the ionization potentials of (CuPc)(n) (n=1-6)

作者：Lee SU; Han YK^*

来源：Journal of Molecular Structure (Theochem), 2004, 672(1-3): 231-234.

DOI：10.1016/j.theochem.2003.11.028

• copper phthalocyanine
• ionization potential
• density functional calculation
• solid-state
• organic light-emitting diode

We use density functional theory approaches to calculate ionization potentials (IP) of copper phthalocyanine (CuPc)(n) (n = 1-6). The IP of solid-state CuPc is estimated to be 5.01 eV from the calculated molecular results. Our result is in good agreement with ultraviolet photoelectron spectroscopy and cyclic voltammetry measurements on solid-state films of CuPc.

• 出版日期2004-3-1