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

• المؤلفون الرئيسيون: Susanto, Agus, Mozo, R., Muhida, Rifki, Kishi, Tomoya, Rahman, Md Mahmudur, Diño, Wilson Agerico, Dipojono, Hermawan Kresno, Kasai, Hideaki
• التنسيق: text
• منشور في: Animo Repository 2006
• الموضوعات: Organic compounds; Organic compounds—Electric properties; Density functionals; Physics
• الوصول للمادة أونلاين: https://animorepository.dlsu.edu.ph/faculty_research/3609; https://animorepository.dlsu.edu.ph/context/faculty_research/article/4611/type/native/viewcontent/e2006_00040_4.html

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 orb...