共查询到20条相似文献，搜索用时 187 毫秒
1.
应用S.Yu.Davydov提出的石墨烯态密度模型,求出吸附在石墨烯上的碱金属原子的有效电荷数,研究了吸附原子的电子能级、能级移动量、有效电荷数随金属原子元素的变化以及有效电荷数随电子能量的变化规律.结果表明:(1)被吸附的碱金属原子的电子能级和能级移动量随原子序数的变化为非线性,在Li,Na,K,Rb,Se,Fr这6种碱金属原子中,以Na原子的值为最小,其原因在于碱金属原子的电离能以及石墨烯与吸附原子的相互作用能均随原子序数的增大而减小;(2)石墨烯能带电子和吸附原子的局域态电子对有效电荷的贡献以及总有效电荷数,均随原子序数的增加而非线性地减小.其中,能带电子对有效电荷的贡献与电子能量无关,而吸附原子局域态电子的贡献与总有效电荷数和电子能量都有关,且随电子能量的变化有明显的局域特点,最可几电子能量随原子序数的增大而增大. 相似文献
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采用MPW1PW91/Aug-cc-pvqz方法及基组探索电场对OH自由基基态分子的总能量、键长、偶极矩、谐振频率、红外谱强度、电荷布居、HOMO和LUMO能级的影响.计算结果表明:MPW1PW91方法优化得到的核间距为Re=0.096 973nm,与实验值Re=0.096 96nm符合得非常好,只有0.001 3%的误差;振动频率为3 739.403cm~(-1),也与NIST数据库实验值3 737.76cm~(-1)一致;键长和红外谱强度随电场的增加先减小后增大;HOMO能和谐振频率分子总能量随电场的增加先增大后减小;偶极矩随电场增加线性地增加,LUMO能级随电场增加平缓地增加;E_g随外电场的增大先增大后减小.电场中OH自由基分子被激发至空轨道形成空穴时,该分子对电场强度具有选择性. 相似文献
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已有幼儿心理素质问卷题项过多,实际应用中存在诸多不便,会影响研究的开展和深入,因此有必要对其进行简化和修编.本研究根据双因子模型,对已有的幼儿心理素质问卷进行修编简化.修编简化后的幼儿心理素质问卷包括认知品质、个性品质和适应品质3个维度,共15个题项.双因子模型验证性因素分析结果表明,幼儿心理素质问卷的双因子结构更优.幼儿心理素质问卷具有良好的信效度,可用于幼儿心理素质测评,供家长使用. 相似文献
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李会端 《西南大学学报(自然科学版)》2017,39(11):102-106
选择含氮的有机羧酸配体1,3-di(3’,5’-dicarboxylphenyl)pyridine(C_(21)H_(13)NO_8,H_4L),与过渡金属锌在DMA/CH_3CN/H_2O的混合溶剂热体系中配位组装,合成了一例具有3D开放骨架结构的双核锌金属羧酸配位化合物———Zn_2(C_(21)H_9NO_8)(H_2O)(配合物1).用单晶X-射线衍射分析确定了其晶体学结构,配合物1结晶在正交晶系,P2_12_12_1空间群(No.19);有机羧酸衍生物配体H_4L结构中的羧酸氧原子与金属锌螯合配位形成1个双核锌的次级结构单元,再通过有机配体的配位作用连接形成配合物1的三维开放骨架结构,沿y轴方向具有空旷的孔道结构. 相似文献
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磷通常被认为是水体藻类生长第一限制因子,水体中磷的质量浓度对藻类生长与光合作用有着重要的影响.多甲藻(Peridinium umbonatum)是淡水甲藻水华常见的种类,而磷对其影响的研究甚少.以多甲藻为研究对象,探讨不同质量浓度无机磷源对多甲藻的生长及叶绿素荧光的影响.结果表明,随着无机磷质量浓度的增加,多甲藻的吸光度(OD)也增加.从培养期的第11d开始,磷质量浓度为0.1和0.6 mg/L处理下的多甲藻的OD值高于无磷(0 mg/L)与低磷(0.005,0.02 mg/L)处理.叶绿素荧光动力学参数结果发现,当磷质量浓度为0.005mg/L与0.02mg/L时,PSII单位反应中心(RC)耗散掉的能量(DI_0/RC),单位反应中心捕获的并用于还原QA的能量(TR_0/RC),单位反应中心传递到电子传递链末端的能量(RE_0/RC),单位面积(CS)吸收的光能(ABS/CS_0),单位面积的热耗散(DI_0/CS_0),单位面积捕获的光能(TR_0/CS_0),单位面积电子传递的量子产额(ET_0/CS_0),单位面积传递到电子传递链末端的能量(RE_0/CS_0),吸收的能量传递到电子链末端的量子产率(R_0)与无磷处理组差异无统计学意义.而磷质量浓度高于0.1mg/L时,荧光参数与无磷处理组差异有统计学意义(p0.05).这些结果表明了高磷处理(0.1,0.6mg/L)显著促进了多甲藻的生长与光合作用,而无磷与低磷条件则对甲藻的生长与光合产生一定胁迫,也暗示了磷质量浓度的变化可能影响多甲藻水华的发生及过程. 相似文献
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本文考虑自发与压电极化引起的内建电场,基于常微分数值计算方法,求解纤锌矿GaN/Al_(0.2)Ga_(0.8)N对称和非对称应变双量子阱中,电子与空穴的薛定谔方程,得到电子与空穴的本征能量和相应本征波函数。计算结果表明:对比对称及非对称势阱情形时,得到电子(空穴)基态和第一激发态能级均随阱宽的增大而减小;且非对称双量子阱结构中波函数向另一阱中的遂穿效应有所增加,相应能级略高于对称双阱中的计算结果。同时调整左边和右边2个势阱的宽度或者单独调整某一势阱宽度时,电子(空穴)的基态和第一激发态能级均随相应阱宽的增加而减小。 相似文献
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采用广义梯度近似(GGA)框架下平面波超软赝势第一性原理方法,研究了γ-Ca_3N_2晶体在0~115GPa高压下的结构、电子和光学性质.晶体中两种不同类型的Ca—N键长随压强的变化表明八面体的Ca—N键长比十二面体的键长有轻微的压缩.随着压强增大,价带向高能区移动,而导带向低能扩展,晶体的带隙变窄.基于Mulliken布局分析,γ-Ca_3N_2晶体随着压强增大,共价性增强.同时,在高压下晶体的吸收光谱显示出红移的趋势. 相似文献
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考虑到原子的非简谐振动和电子-声子相互作用,建立了金属基外延石墨烯的微观物理模型,用固体物理理论和方法,研究了外延石墨烯电导率随温度的变化规律,以Cu,Ni金属基底外延石墨烯为例,探讨了基底材料和原子的非简谐振动对电导率的影响.结果表明:(1)金属基外延石墨烯的电导率随温度升高而减小,其中,温度较低时时,变化较快,而温度较高时则变化很慢;它的电导率包括声子的贡献和电子的贡献两部分,其中电子的贡献部分很小,且随温度的变化也小,而声子的贡献远大于电子且随温度变化较大.(2)基底材料和原子的非简谐振动对金属基外延石墨烯的电导率有重要的影响:简谐近似下,电导率随温度的变化较小,考虑到非简谐振动,电导率随温度的变化增大.温度愈高,非简谐效应愈显著.理论结果与其他文献的值以及电学理论相近. 相似文献
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土地与人口的城镇化失调已久,厘清内在的变化机理,是协调人地结构矛盾的迫切需求.本文以重庆市璧山区为例,采用增长弹性系数法,利用2004-2014年的城乡建设用地和人口数据,分析二者的关系演变轨迹.研究结果表明:1)城镇建设用地增长率182.5%,农村建设用地减少率4.12%,二者增减幅度差距大;2)城镇人地增长弹性系数为1.81,城镇建设用地增长快于人口增加,有土地城镇化倾向,且城镇化发展存在区域不平衡;3)农村人地增长弹性系数为0.17,农村建设用地减少慢于农村人口的析出;4)城镇人地关系与农村人地关系变化剧烈的地区分布存在一致性,形成以璧山主城为中心的向相邻街镇震荡的环形格局.农村建设用地的增减决定了农村人地关系是否协调,应加强对农村闲置宅基地的整治.另外,应促进农村人口城镇化,提高城镇建设用地集约利用度. 相似文献
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Electronically excited molecules, being better electron donors and acceptors than their ground states, form charge-transfer complexes (exciplexes) which can lead to radical ions. Exciplex emission is widely used to probe polymers and organized media such as membranes and micelles. Exciplexes are also intermediates in photoreactions that lead to unique products. Photochemical electron-transfer processes, which are the basis of silver halide photography and electrophotography, are involved in many reactions of wide scope. Recent studies have led to the discovery of several electron-transfer photooxygenations with a diversity that will probably rival that of singlet oxygen. Both exciplex emission and photochemical electron transfer play important roles in organic photochemistry. 相似文献
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Chan WL Ligges M Jailaubekov A Kaake L Miaja-Avila L Zhu XY 《Science (New York, N.Y.)》2011,334(6062):1541-1545
Multiple exciton generation (MEG) refers to the creation of two or more electron-hole pairs from the absorption of one photon. Although MEG holds great promise, it has proven challenging to implement, and questions remain about the underlying photo-physical dynamics in nanocrystalline as well as molecular media. Using the model system of pentacene/fullerene bilayers and femtosecond nonlinear spectroscopies, we directly observed the multiexciton (ME) state ensuing from singlet fission (a molecular manifestation of MEG) in pentacene. The data suggest that the state exists in coherent superposition with the singlet populated by optical excitation. We also found that multiple electron transfer from the ME state to the fullerene occurs on a subpicosecond time scale, which is one order of magnitude faster than that from the triplet exciton state. 相似文献
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Bakulin AA Rao A Pavelyev VG van Loosdrecht PH Pshenichnikov MS Niedzialek D Cornil J Beljonne D Friend RH 《Science (New York, N.Y.)》2012,335(6074):1340-1344
The electron-hole pair created via photon absorption in organic photoconversion systems must overcome the Coulomb attraction to achieve long-range charge separation. We show that this process is facilitated through the formation of excited, delocalized band states. In our experiments on organic photovoltaic cells, these states were accessed for a short time (<1 picosecond) via infrared (IR) optical excitation of electron-hole pairs bound at the heterojunction. Atomistic modeling showed that the IR photons promote bound charge pairs to delocalized band states, similar to those formed just after singlet exciton dissociation, which indicates that such states act as the gateway for charge separation. Our results suggest that charge separation in efficient organic photoconversion systems occurs through hot-state charge delocalization rather than energy-gradient-driven intermolecular hopping. 相似文献
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We demonstrate electron-stimulated migration for carbon monoxide (CO) molecules adsorbed on the Pd(110) surface, which is initiated by the excitation of a high-frequency (HF) vibrational mode (C-O stretching mode) with inelastic tunneling electrons from the tip of scanning tunneling microscopy. The hopping phenomenon, however, cannot be detected for CO/Cu(110), even though the hopping barrier is lower than in the CO/Pd(110) case. A theoretical model, which is based on the anharmonic coupling between low-frequency modes (the hindered-translational mode related to the lateral hopping) and the HF mode combined with electron-hole pair excitation, can explain why the hopping of CO is observed on Pd(110) but not on Cu(110). 相似文献
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The photochemistry of poly[2-methoxy, 5-(2'-ethyl-hexyloxy)-p-phenylene-vinylene] (MEH-PPV) has been found to be highly dependent on the presence of O(2), which increases singlet exciton quenching dramatically. Spectroscopy on isolated single molecules of MEH-PPV in polycarbonate films that exclude O(2) reveals two distinct polymer conformations with fluorescence maxima near 555 and 580 nanometers wavelength, respectively. Time-resolved single-molecule data demonstrate that the 580-nanometer conformation exhibits a "landscape" for intramolecular electronic energy relaxation with a "funnel" that contains a 580-nanometer singlet exciton trap at the bottom. The exciton traps can be converted to exciton quenchers by reaction with O(2). Conformationally induced, directed-energy transfer is arguably a critical dynamical process that is responsible for many of the distinctive photophysical properties of conjugated polymers. 相似文献
16.
Bayer M Hawrylak P Hinzer K Fafard S Korkusinski M Wasilewski ZR Stern O Forchel A 《Science (New York, N.Y.)》2001,291(5503):451-453
We demonstrate coupling and entangling of quantum states in a pair of vertically aligned, self-assembled quantum dots by studying the emission of an interacting electron-hole pair (exciton) in a single dot molecule as a function of the separation between the dots. An interaction-induced energy splitting of the exciton is observed that exceeds 30 millielectron volts for a dot layer separation of 4 nanometers. The results are interpreted by mapping the tunneling of a particle in a double dot to the problem of a single spin. The electron-hole complex is shown to be equivalent to entangled states of two interacting spins. 相似文献
17.
Tunneling electrons from the tip of a scanning tunneling microscope were used to induce and monitor the reversible rotation of single molecules of molecular oxygen among three equivalent orientations on the platinum(111) surface. Detailed studies of the rotation rates indicate a crossover from a single-electron process to a multielectron process below a threshold tunneling voltage. Values for the energy barrier to rotation and the vibrational relaxation rate of the molecule were obtained by comparing the experimental data with a theoretical model. The ability to induce the controlled motion of single molecules enhances our understanding of basic chemical processes on surfaces and may lead to useful single-molecule devices. 相似文献
18.
Wenger OS Leigh BS Villahermosa RM Gray HB Winkler JR 《Science (New York, N.Y.)》2005,307(5706):99-102
Reaction rates extracted from measurements of donor luminescence quenching by randomly dispersed electron acceptors reveal an exponential decay constant of 1.23 per angstrom for electron tunneling through a frozen toluene glass (with a barrier to tunneling of 1.4 electron volts). The decay constant is 1.62 per angstrom (the barrier, 2.6 electron volts) in a frozen 2-methyl-tetrahydrofuran glass. Comparison to decay constants for tunneling across covalently linked xylyl (0.76 per angstrom) and alkyl (1.0 per angstrom) bridges leads to the conclusion that tunneling between solvent molecules separated by approximately 2 angstroms (van der Waals contact) is 20 to 50 times slower than tunneling through a comparable length of a covalently bonded bridge. Our results provide experimental confirmation that covalently bonded pathways can facilitate electron flow through folded polypeptide structures. 相似文献
19.
Williams JM Schultz AJ Geiser U Carlson KD Kini AM Wang HH Kwok WK Whangbo MH Schirber JE 《Science (New York, N.Y.)》1991,252(5012):1501-1508
Recent advances in the design and synthesis of organic synthetic metals have yielded materials that have the highest superconducting transition temperatures (T(c) approximately 13 kelvin) reported for these systems. These materials have crystal structures consisting of alternating layers of organic donor molecules and inorganic anions. Organic superconductors have various electronic and magnetic properties and crystal structures that are similar to those of the inorganic copper oxide superconductors (which have high T(c) values); these similarities include highly anisotropic conductivities, critical fields, and short coherence lengths. The largest number of organic superconductors, including those with the highest T(c) values, are charge-transfer salts derived from the electron donor molecule BEDT-TTF or ET [bis(ethylenedithio)-tetrathiafulvalene]. The synthesis and crystal structures of these salts are discussed; their electrical, magnetic, and band electronic structure properties and their many similarities to the copper oxide superconductors are treated as well. 相似文献
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The adsorption, diffusion, and clustering of water molecules on a Pd(111) surface were studied by scanning tunneling microscopy. At 40 kelvin, low-coverage water adsorbs in the form of isolated molecules, which diffuse by hopping to nearest neighbor sites. Upon collision, they form first dimers, then trimers, tetramers, and so on. The mobility of these species increased by several orders of magnitude when dimers, trimers, and tetramers formed, and decreased again when the cluster contained five or more molecules. Cyclic hexamers were found to be particularly stable. They grow with further exposure to form a commensurate hexagonal honeycomb structure relative to the Pd(111) substrate. These observations illustrate the change in relative strength between intermolecular hydrogen bonds and molecule-substrate bonds as a function of water cluster size, the key property that determines the wetting properties of materials. 相似文献