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第三章：通過(guò)對(duì)分子動(dòng)力學(xué)模擬得到的無(wú)定形體系mer-Alq3結(jié)構(gòu)為研究對(duì)象，用DFT方法計(jì)算了無(wú)定形mer-Alq3體系中分子的位點(diǎn)能，孤立軌道法計(jì)算了體系的電荷轉(zhuǎn)移積分，同時(shí)考慮了分子的長(zhǎng)程相互作用/庫(kù)侖相互作用和偶極引起的極化作用對(duì)位點(diǎn)能的影響（極化位點(diǎn)能），又計(jì)算了極化位點(diǎn)能和沒(méi)有極化的位點(diǎn)能的關(guān)聯(lián)效應(yīng)。結(jié)果說(shuō)明了庫(kù)侖相互作用對(duì)位點(diǎn)能的影響比較大，表明這種弱相互作用不能忽視。還說(shuō)明了考慮庫(kù)侖相互作用后，位點(diǎn)能的關(guān)聯(lián)效應(yīng)更好，在計(jì)算電子和空穴遷移率時(shí)，不能忽視分子之間的極化/庫(kù)侖相互作用。最后用孤立軌道法計(jì)算了體系的電荷轉(zhuǎn)移積分，UFF力場(chǎng)得到的電子轉(zhuǎn)移積分比空穴轉(zhuǎn)移積分大，而Dreiding力場(chǎng)得到的空穴轉(zhuǎn)移積分比電子轉(zhuǎn)移積分大。 In chapter three,: the molecular dynamics simulation of amorphous system get mer-Alq3 structure as the object of study and using the DFT method to calculate the amorphous mer-Alq3 system molecules can sites, isolated orbital method is applied to calculate the charge transfer of the system, taking into consideration the molecular structure of interaction/coulomb interaction and dipole cause polarization effect of the influence of the site can (polarization sites), and calculated the polarization sites can and no polarization of the Correlation effect. The results show that the coulomb interaction on the site can influence , showed that the weak interaction can't ignore. Consider also that the coulomb interaction, site of the associated effect can better, in the calculation of electronic and hole mobility, cannot ignore the polarization between the molecules/coulomb interaction. The last with isolated orbital method is applied to calculate the charge transfer of system, UFF force get the electronic transfer point more than hole transfer large, and Dreiding force field of hole transfer more than by electronic transfer 。 麻煩修改一下上面翻譯的這段英文，謝謝 |
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dream1021: 金幣+50, 翻譯EPI+1 2012-04-18 08:35:25
dream1021: 金幣+50, 翻譯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. |
2樓2012-04-17 17:59:00
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