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本文对电荷转移复合分子晶体TMPD·(TCNQ)_2的电子能带进行了计算。在计算中将TMPD及TCNQ分别作为准一维分子柱来处理。所用计算方法为EHMO/LCAO-MO-CO方法。计算结果再次证实我们在前文给出的规律, 即分子晶体能带的位置由其孤立分子相应分子轨道能级的位置决定, 而能带宽度由相邻分子的相应分子轨道间的相互作用决定。本文还对该晶体的能带结构及其与室温电导率的关系进行了讨论, 并与NMP·TCNQ 和TTF·TCNQ晶体的进行比较。 相似文献
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本文对电荷转移复合分子晶体 TMPD·(TCNQ)_2 的电子能带进行了计算。在计算中将 TMPD 及 TCNQ 分别作为准一维分子柱来处理。所用计算方法为 EHMO/LCAO-MO-CO 方法。计算结果再次证实我们在前文给出的规律,即分子晶体能带的位置由其孤立分子相应分子轨道能级的位置决定,而能带宽度由相邻分子的相应分子轨道间的相互作用决定。本文还对该晶体的能带结构及其与室温电导率的关系进行了讨论,并与 NMP·TCNQ 和 TTF·TCNQ 晶体的进行比较。 相似文献
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In this paper, surface photovoltage technique (SPV) was applied to the study of photovoltaic and gas sensitive properties of TCNQ polycrystal. It was found that SPV shows two peaks at 390 nm(P1) and 480 nm (P2) in the ultraviolet-visible range. And they are opposite in phase. The results of gaseous adsorption confirm that P, shows the acceptor characteristics, while PI shows that of donor. During adsorption, donor gas interacts with conjugated II * orbital, acceptor gas with the terminal group C=N . 相似文献
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Ag(TCNQ)准一维微米结构的制备及表征 总被引:1,自引:0,他引:1
利用溶液化学反应法制备了准一维结构的金属有机配合物Ag(TCNQ). X射线衍射(XRD)表明,所制备的Ag(TCNQ)为晶态结构;扫描电子显微镜(SEM)的观察证明,Ag(TCNQ)为准一维的微米管或线;Raman 测试结果表明,单根的Ag(TCNQ)形成时,Ag原子与TCNQ分子之间发生了电荷转移.对样品的制备工艺,即 Ag膜厚度和浸入溶液的反应时间对生成Ag(TCNQ)晶体形貌的影响进行了研究.结果表明,Ag膜越薄,生长出的晶体越稀疏;Ag膜与TCNQ乙腈溶液的反应时间影响其形貌的变化.反应历经三个阶段,晶体形成和长大阶段、反应完全阶段及溶解阶段. 相似文献
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《Journal of Coordination Chemistry》2012,65(9):1536-1543
Reaction of AgNO3, dppm (bis(diphenylphosphino)methane), and TCNQ in molar ratio of 1 : 1 : 1 produced an acceptor–donor silver compound {[Ag2(dppm)2 (µ-TCNQ)2](TCNQ)}, 1. In the structure, determined by X-ray crystallography, two silver atoms are triply-bridged by two dppm ligands and metal–metal bond to form a dimer; the distance between two Ag is 3.1753(8) Å. Compound 1 was studied by IR and UV/Vis/NIR spectroscopy, exhibiting an intervalence transfer transition at λ = 1286 nm, and also is photoluminescent (λmax = 537 and 654 nm) at room temperature. 相似文献
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《结构化学》1986,(3)
<正> C28H16N4S4 Mr=534.7 triclinic Pl, a=7.8941(15)A, b=8.8833(11)A, c=10.3229(12)A; α=109.712(10)°, β=109.125(13)°, r=97.946(13)°, V=618.21(18) A3, Z=1; μ(MoKα)=3.93 cm-1, F(000)=273.95, room temperature, final R=0.085 for 1123 independent reflections. In the title complex the planes tetra-thiophene and TCNQ are face to face mixed and packed along c axis to form one dimensional column. 相似文献
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A novel compound [(IBz)2Im](TCNQ) [(IBz)2Im=1,3-bis(4-iodobenzyl) imidazole cation, TCNQ-=7,7,8,8-tetracyanoquinodimethanide anion] was synthesized by the reaction of [(IBz)2Im]Br and LiTCNQ in CH3OH and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c with a=1.147 35(18) nm, b=2.028 1(3) nm, c=1.264 1(2) nm, β=104.73(0)°, V=2.666(65) nm3, Z=4, C29H19I2N6, Mr= 705.30, Dc=1.757 g·cm-3, R1=0.053 2 and wR2=0.111 2. The structure analysis shows that the anions are stacked into column with isolated π-dimers, and there is one type of TCNQ entries (TCNQ-), in agreement with the IR spectra analysis of the compound. The most prominent structural features are the completely segregated stacking columns of the TCNQ-anions and [(IBz)2Im]+ cations. CCDC: 759523. 相似文献
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《结构化学》1986,(3)
<正> C20H10N4S2, Mr=370.5, triclinic Pl, a=6.734(5), b=7.801(5), c=8.964(5) A; α=98.62(5)°, β=99.23(5)°, r=103.03(5)°, V=444.7(5)A3. Z=l; μ(MoKα) =2.96cm-1, F(000)=189.96, room temperature. Final R=0.0798 for 968reflections. The planar bithiophene and TCNQ of the title complex are face to face mixed and stacked along the a axis. 相似文献
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合成并表征了一种新的离子对化合物[4-NH2-Py][TCNQ](其中4-NH2-Py+是4-氨基吡啶阳离子,TCNQ-为7,7,8,8-四氰基对苯二醌二甲烷自由基阴离子)。在该离子对化合物晶体中,2个TCNQ-离子形成了面对面堆积的二聚体;阴离子中的氰基分别和阳离子上的氨基、吡啶质子化氮原子之间存在非常强的分子间氢键。通过氢键作用,相邻的TCNQ-二聚体被阳离子连成三维氢键网络。变温磁化率测量表明,在2~400 K温度范围内,该离子对化合物表现为抗磁性。在密度泛函理论框架下,用对称性破损方法计算了化合物晶体中π二聚体内以及通过氢键连接的相邻的TCNQ-离子之间的磁交换常数,发现π二聚体内存在非常强的反铁磁交换作用,与之相比,通过氢键连接的TCNQ-离子之间的磁交换作用可以忽略。π二聚体内强反铁磁交换作用(J/kB≈1805 K)导致了该化合物基本表现为抗磁性。 相似文献
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The structure of electronic energy bands, electric charge distribution and the amount of charge transfer of molecular crystals 1-MCI·(TCNQ)_2 (Ⅰ) and 2-MCI· (TCNQ)_2 (Ⅱ) have been studied. The results are: (ⅰ) The dominant contributions to the electrical conductivities for crystals Ⅰ and Ⅱ are from TCNQ molecular columns, and the charge carriers are electrons. (ⅱ) The electrical conduction is mainly due to the hopping of charge carriers between the seats of lattice. (ⅲ) The considerable difference of the electrical conductivities between crystals Ⅰ and Ⅱ is due to the differences between (a) the concentrations of charge carriers n_(AⅠ)~C= 0.9988-|e|/cell and n_(AⅡ)~C=0.0340-|e|/cell; (b) the widths of the energy bands △E_(AⅠ)~(LU)=0.88 eV and △E_(AⅡ)~LU=0.040 eV; (c) the first derivative of E with respect to k, (dE/dk)_(K_FAⅠ)~(LU)=0.27 eV· and (dE/dk)_(K_FAⅡ)~LU=0.0048 eV·; and (d) the difference of energy barriers for the hopping of charge carriers ∈_Ⅱ-∈Ⅰ=2.5-8.8 kJ/mol. 相似文献
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本文对1-MCI·(TCNQ)_2(Ⅰ)及2-MCI·(TCNQ)_2(Ⅱ)两种电荷转移复合物分子晶体的电子能带、电荷分布及电荷转移量进行了研究,指出:(1)晶体中TCNQ分子柱对导电起主要作用,载流子是电子。(2)导电主要是采取载流子在格点间跳跃(hopping)的方式进行。(3)晶体(Ⅰ),(Ⅱ)电导率的显著差别是由于载流子浓度,n_(AⅠ)~c=0.9988-|e|/cell,n_(AⅡ)=0.0340-|e|/cell;能带宽度△E(?)=0.088eV,△E(?)=0.040eV;(dE/dk)(?)=0.27eV·(?),(dE/dk)(?)=0.0048eV·(?)以及载流子在格点间跳跃的势垒E_(11)-E_1=2.5-8.8 kJ/mol等显著差别所致。 相似文献
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《Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy》1989,45(10):985-991
Copper(II) and nickel(II) biguanides and O-alkyl-1-amidinourea can act as donors for the formation of charge transfer (CT) adducts with I2 and tetracyanoquinodimethane (TNCQ) as acceptors. Iodine adducts are characterized both in solid and solution states whereas TCNQ adducts obtain only in solution. Appearance of a broad band at 355 nm for iodine adducts and at 335 nm for TNCQ adducts and shifting of i.r. frequencies support the formation of donor acceptor associates. Elemental analysis establishes 1:1 stoichiometry of the solid adducts. The K and ε values determined by modified Benesi—Hildebrand, Scott and Rose—Drago equations are found to be of the order of 104 and 103 respectively at 298 K in methanol. The solvent effect on the K values is discussed in terms of coupled solute-solute and solute-solvent equilibria. 相似文献
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Genuine organic anion-radical salt (N-Me-2,6-di-Me–Py)(TCNQ)2 with pyridine-based cation was synthesized and its crystal structure was resolved. The DC magnetic susceptibility was measured in temperature range from 2 K to 300 K in magnetic fields 10 mT, 100 mT and 1 T. Zero field cooling (ZFC) and field cooling (FC) modes were used. The results were studied in terms of one-dimensional magnetic models and we have found that the most suitable of them is an antiferromagnetic linear Heisenberg S = 1/2 system with small amount of free spins. An additional peak observed at low temperatures can be explained by an interchain coupling between free chain-end spins. 相似文献
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7,7,8,8-四氰基对苯醌二甲烷(TCNQ)的CT复合物是良好的导电材料,具有许多超常的特性,我们曾用表面光电压技术(SPV)首次观察到TCNQ多晶内部既有施主基团又有受主基团,TCNQ与探针分子(CO,O_2,No_2)作用,其光电压谱发生2类不同的变化。为从理论上阐明产生不同光电压谱的原因,本文用CNDO法研究了TCNQ的电子结构及其与探针分子的相互作用,讨论了气敏特性与机理。 相似文献
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分形是非线性科学中的一个重要分支,自1973年Mandelbrot提出分形这一概念以来[1],关于分形的实验和理论研究日益受到人们的重视[2,3].自发现7,7,8,8 四氰基对苯醌二甲烷(TCNQ)与某些电子给体的复合物薄膜具有独特的电学特性[4,5],至今人们对TCNQ类薄膜器件进行了广泛的研究[6 -10].Gao等[11,12] 最早报导了真空离子团束 (ICB)沉积的C60 TCNQ复合薄膜有独特的“海马”分形结构.由于ICB沉积技术中的粒子有一定的荷电几率,而外加电场又会影响薄膜生长初期的分… 相似文献