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Density functional calculations on the ionization potentials of (CuPc)n (n=1–6)
- Authors
- Lee, Sang Uck; Han, Young-Kyu
- Issue Date
- Mar-2004
- Publisher
- Elsevier BV
- Keywords
- Copper phthalocyanine; Density functional calculation; Ionization potential; Organic light-emitting diode; Solid-state
- Citation
- Journal of Molecular Structure: THEOCHEM, v.672, no.1-3, pp 231 - 234
- Pages
- 4
- Indexed
- SCOPUS
- Journal Title
- Journal of Molecular Structure: THEOCHEM
- Volume
- 672
- Number
- 1-3
- Start Page
- 231
- End Page
- 234
- ISSN
- 0166-1280
- Abstract
- 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 5.01eV 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. © 2003 Elsevier B.V. All rights reserved.
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