Ab initio study for structure, electric properties and light emission of linear-trans-quinacridone

• Published in: The European physical journal. D, Atomic, molecular and optical physics (Print) Vol. 38; no. 1; pp. 199 - 201
• Main Authors: SUSANTO, A, MOZO, R, MUHIDA, R, KISHI, T, RAHMAN, M. M, DINO, W. A, DIPOJONO, H. K, KASAI, H
• Format: Conference Proceeding Journal Article
• Language: English
• Published: Les Ulis Springer 01.04.2006; Bologna Società italiana di fisica; Berlin EDP sciences; Springer Nature B.V
• Subjects: Ab initio calculations; Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Density functional theory; Electric properties; Electronic structure of atoms, molecules and their ions: theory; Emission analysis; Energy gap; Exact sciences and technology; Light emission; Molecular orbitals; Molecular structure; Physics; Molecular orbital; Density of states; Lifetime; Electronic structure; Frontier orbital; Molecular structure; Trans stereoisomer; Theoretical study; Density functional method; Ab initio calculations; Bond lengths
• ISSN: 1434-6060; 1434-6079
• DOI: 10.1140/epjd/e2006-00040-4

The structure, electric properties and emission rate of linear-trans-quinacridone are investigated within the density functional theory (DFT) calculations. We find the structure of the molecule to be planar with an energy gap of 3.06 eV. The emission lifetime from the lowest unoccupied molecular orbital (LUMO) to the highest occupied molecular orbital (HOMO) of this material is found to be 24 ns, which is in good agreement with experimental results.