【摘 要】
:
The effects of the structural symmetry on the geometrical and electronic structures,molecular stacking motifs,carrier injection as well as transport properties for a series of Dithienothiophenes[1](α-
【机 构】
:
State Key Laboratory of Supramolecular Structure and Materials,Jilin University,2699 Qianjin Avenue,
论文部分内容阅读
The effects of the structural symmetry on the geometrical and electronic structures,molecular stacking motifs,carrier injection as well as transport properties for a series of Dithienothiophenes[1](α-annulated[2] and β-annulated oligothiophenes[3])were theoretically investigated by quantum chemical methods.The better structural symmetry facilitates electron delocalization and extends the effective conjugation length of the system,increases the HOMO energy and decreases the LUMO energy,and thus improves the ability of hole and electron injection.More important,it decreases the reorganization energy and promotes the molecular π-stacking.Small reorganization energies and large electronic couplings give rise to their excellent transport properties,which makes the highly symmetrical molecules become a class of promising candidates for excellent organic field-effect transistor(OFET)materials.
其他文献
Tsuji and co-workers first reported the Cu-catalyzed silacarboxylation of internal alkynes utilizing CO2 and silylborane affording two isomeric silalactone products P1 and P2 with high regioselectivit
Corroles,as the ring-contracted analogues of porphyrins have attracted considerable attentions recently owing to their novel electronic,catalytic,and photoelectronic properties.Herein we systematicall
H2S 约占煤气中含硫气体的90%,这些气体不仅造成环境污染,而且导致后续煤化工过程中催化剂中毒和设备腐蚀,因此煤气中H2S 的脱除引起了广泛关注.氧化铈被誉为第二代高温脱硫剂,且在多次脱硫再生循环中保持良好的脱硫活性[1,2].为了了解氧化铈脱除H2S 的本质,本研究采用量子化学密度泛函理论方法(DFT+U)系统研究了H2S、SH、S 和H 原子在完美和O 空缺CeO2(110)表面的吸附和解离
The water-mediated neutral hydrolysis mechanisms of carbonyl sulfide(OCS)and carbon disulfide(CS2)has been re-examined by using the hybrid supramolecule/continuum models with n = 2-8 explicit water cl
自从1972年日本的藤岛昭教授发现了氧化钛单结晶在光照射的情况下可以把水分解为氧气和氢气[1]以来,光催化技术在有机物的降解、水污染的处理、空气的净化等方面都去得了重大的进展[2].但是,光催化剂在应用方面主要会遇到以下几个问题:1.大多数光催化剂所需的催化条件是紫外光,这在很大程度上限制了光催化剂的应用范围;2.光电子的迁移率比较低,即光催化剂的催化效率较低;3.能否有效的抑制光生电子-空穴对的
Zeolites are crystalline porous materials,which have widespread applications in industry.The synthesis methods,structure and acid properties of zeolites are important factors,which influences the appl
Solar energy,a renewable energy source,is generally considered as the most promising way tosolve the global energy crisis.Since O Regan and Gra tzel announced a high solar energyconversion efficiency(
In electride molecules with multi-excess electrons,unusual manipulative effects of spin multiplicity and excess electron number on structure and static first hyperpolarizability(β0)are revealed for th
Two-dimentional covalent organic frameworks(COFs)have attracted great interests in many applications such as gas storage/separation,optoelectronics,and catalysis.However,the electronic structures of t
石墨烯因其优异的力学、电学、热学和光学等性质在众多科学领域得到了广泛的应用。材料的制备是实现其应用的必要前提。化学气相沉积法是制备大面积高质量石墨烯最有前景的方法之一。然而在各种催化剂上的生长机理尚不明确。本文采用紧束缚密度泛函方法(DFTB)1结合分子动力学(MD)研究了无定型镍碳化合物生长石墨烯的机理。由于镍具有较高的溶碳能力,2-3 我们采用无定型的Ni3C、Ni2C和NiC作为模型,讨论了