[[alternative]]Theoretical Investigation of Nanomaterials (II)

計畫編號：NSC92-2113-M032-010研究期間：200308~200407研究經費：1,200,000[[sponsorship]]行政院國家科學委員

[[alternative]]The Theoretical Investigation in Nano-Electronic Materials

計畫編號：NSC93-2113-M032-008研究期間：200408~200507研究經費：1,102,000[[abstract]]我們主要的研究方向有：(A)有機發光二極體(OLED)其中之maleimide 衍生物其 相關之光學性質。(B) 有機發光材枓之電荷傳導率之理論探討。(C)薄膜技術之蒙地 卡羅方法之分子模擬。 (A) 有機發光二極體(OLED) 自從1987 年Alq3 被合成後，OLED 的研究被廣泛的重視。Red、Green 及Blue 三原色之OLED 分子合成及其應用已為有機化學家提出甚多。這些OLED 分子都有 其電子非定域化的共同性。在致光的機制上都是* 之電子轉移。在本計劃 中我們將以MLH 及DCM 為探討對像以理論計算配合ZINDO、TD-DFT 及HF(CIS) 等方法求得其光譜性質包括(absorption 及emission)及λmax 並與實驗數據相互配合。 而MLH 及DCM 發光分子如有很強的Stokes shift 而產生Stokes shift 之產生機制以 及基態與激發態之幾何結構比較也將於此計劃中進行。另者尋求一個相對準確之化 學計算方法也是目前材料學界所迫切需要的。我們也將在本計劃中尋找好的計算方 法，並得到各項方法於發光材料光譜性質中之準確度已為未來實驗之參考。 (B) 有機發光材枓之電荷傳導率之理論探討 根據簡化的Marcus Theory 得知重組能(reorganization energy λ) 與電荷傳導率有 關。從這個方向我們可以由DFT 與AM1 等方法來計算分子在不同狀態時的能量來 求得重組能，並且由此來預測分子的電荷傳導率大小。 而有機分子在應用上重要的一項性質就是關於電荷遷移率(charge mobility)，可 以細分為電洞傳導(hole transport)和電子傳導(electron transport)兩種性質，這兩種性 質可視為反向的傳導。從我們所計算得的分子結構和傳導性質之間的關係是我們主 要可以提供元件設計的重點，從這裡我們可以去發掘更優秀或是改進電荷遷移率的 性質。 (C) 薄膜技術之蒙地卡羅方法之分子模擬 利用蒙地卡羅(Monte Carlo)模型研究了薄膜生長的初始階段島的形貌和島的尺 寸與基底溫度之間的關係。模型中我們將會考慮原子沉積(adsorption)、吸附原子擴 散(diffusion)和蒸發過程(reevaporation)。並詳加探討隨基底溫度的升高，島的形貌歷 經一個從分形生長到凝聚生長的變化過程，而且希望能夠進一步瞭解島的生長和基 底溫度之間的關係。[[sponsorship]]行政院國家科學委員

A semiempirical study of carbon nanotubes with finite tubilar length and various tubular diameters

[[abstract]]A semiempirical PM3 quantum computational method has been used to generate the electronic and optimized geometrical structure of SWNT of zigzag and armchair types. We shed light on the electronic structures of SWNT with various diameters and lengths of the tube. Particularly, the calculated HOMO, LUMO and band-gap of SWNT are not monotonic but exhibit a well-defined oscillation, which depends on the tubular diameter and the tubular length. Calculated HOMO, LUMO and band-gap of the zigzag SWNTs have oscillated with tubular diameter as they contain an odd or even number of benzenoids in the circular plane of the carbon nanotube. The zigzag SWNTs with an odd number of benzenoids have a higher band-gap than those of SWNTs with an even number of benzenoids in the circular plane of the carbon nanotube. Calculated results also reveal that the tubular length in the zigzag SWNTs influences the band-gaps very little. For the armchair SWNT, calculated HOMO, LUMO and band-gap contained the oscillate depending on the number of carbon sections in the tubular length axis. Their repeat sections are 3n-1, 3n and 3n+1. The armchair SWNT with 3n+1 sections has a high band-gap while the SWNTs with 3n-1 sections have a low band-gap. The tubular diameters of armchair SWNT influence the HOMO, LUMO and band gap very little.[[incitationindex]]SCI[[booktype]]紙

結構對稱分析對於球烯重排反應

[[notice]]本書目待補

Theoretical studies of C60/C70 fullerence derivatives : C60O and C70O

[[abstract]]A semiempirical (AM1) calculation on the structures and stabilities of isomers of the fullerene derivatives C60O and C70O is carried out. The ozonolysis reaction mechanism and the thermodynamics of the compounds are studied. The two isomers of C60O (56 bond and 66 bond) formed by an oxygen atom bridging across a C-C bond have an epoxide-like or an annulene-like structure. According to the ozonolysis reaction mechanism and kinetic factor analysis, the possible products of this ozonolysis reaction are C60O with oxygen bridging over the 66 bond (C2v) as an epoxide-like isomer and that with oxygen bridging over the 56 bond (Cs) as an annulene-like isomer. Further, the sixteen isomers of C70O (both epoxide-like and annulene-like structures) have been studied with respect to the same reaction mechanism. The most possible product in this ozonolysis reaction contains oxygen bridging across in the upper part (66 bond in C70O-2 or C70O-4) as an epoxide-like structure. The other possible product is C70O-8 (annulene-like structure), in which oxygen bridges across an broken equatorial CC bond in C70 (D5h). The vibrational frequency analysis and the electronic structure of the selected C60O and C70O isomers are generated for experimental characterisation. The experimental results indicate that C60O and C70O may decompose into the odd number fullerenes C59 and C69. We therefore studied the structures of C59 and C69 also.[[notice]]補正完畢[[journaltype]]國

電動傳輸層TPA的電子結構及分子軌域探討

[[notice]]本書目待補正[[conferencedate]]20050116~2010090

Electronic Sturcture and Molecular Orbital Study of the Red OLED Material DCM From Ab Initio and TD-B3LYP

[[notice]]本書目待補正[[conferencedate]]20050502~2004122

A comparative molecular field analysis (CoMFA) study of Flavonoids active against HT-29 Colon Carcinoma

[[notice]]本書目待補正[[conferencedate]]20070708~1998100

Theortical investigation of electronluminescent material 1,4-distyrylbenzene derivatives

[[notice]]本書目待補正[[incitationindex]]SC

[[alternative]]Preliminary Task for International Year of Chemistry-Our Life, Our Future

計畫編號：NSC99-2114-M032-002研究期間：201011~201109研究經費：9,641,000[[sponsorship]]行政院國家科學委員