|
|
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
dream1021: 金币+50, 翻译EPI+1 2012-04-18 08:35:25
|
In chapter three, amorphous system mer-Alq3 structure, obtained by the molecular dynamics simulation, is used as the object of study. We have calculated molecules can sites of the amorphous mer-Alq3 system by DFT method, and the charge transfer of the system by isolated orbital method. When taking the molecular long-range interaction /coulomb interaction and the effect on the site energy (polarization sites) by polarization caused by dipole into consideration, we also have calculated the polarization sites energy and the correlation effect without polarization. The results show that the coulomb interaction has great effect on the site, so that the weak interaction can't be ignored. It also shows that after taking coulomb interaction into consideration, the associated effect can be better. When calculating electron and hole mobility, we cannot ignore the polarization between the molecules/coulomb interaction. We have calculated the charge transfer of system by isolated orbital method, wherein the electronic transfer integral obtained by UFF force is bigger than hole transfer integral, and the hole transfer integral obtained by Dreiding force field is bigger than the electron transfer integral. |
|
回复此楼