碳分子线C5在激光场中的含时密度泛函理论研究

运用含时密度泛函理论和分子动力学相结合的方法, 研究了C₅分子线在强激光场中的电离激发.研究发现, 当考虑激光强度对C₅分子线激发的影响时, 激光强度越强, 分子吸收的能量越多, 电离也越早, 最终电离的电子也越多, 而且沿激光极化方向的偶极矩的变化及峰值也越大. 关于激光极化方向对C₅分子线激发的影响的研究表明, 当激光极化方向沿着C₅分子线轴向时, 分子的电离大大增强, x方向的激光脉冲仅能激发起x方向的偶极振荡, 而y方向的激光脉冲仅能激发起y方向的偶极振荡, 而且x方向的激光脉冲激发的偶极振荡强. 研究还表明, 当激光极化方向沿着C₅分子线轴向时, 尽管由于电离增强而导致C₅分子线C–C键振动的同步性变差, 但在两种激光极化方向情况下, C₅分子线的振动模式与中性C₅分子线的振动模式相同. 关键词： 含时密度泛函理论 分子动力学 分子电离 碳分子线     

紫外激光和压力共同作用下C60-peapod的聚合相变研究

采用气相扩散方法将C₆₀分子填充到单壁碳纳米管(SWNTs)中，制备出高填充比率的豆荚形纳米材料C₆₀@SWNT，又称为peapod.用金刚石对顶砧(DAC)装置获得高压，在高压下同时利用紫外激光处理样品，通过激光和压力的共同作用研究了C₆₀分子在碳管内的聚合相变.在21.5GPa高压下，同时紫外激光(325nm)照射30min后，拉曼光谱表明C₆₀分子在碳管内发生了聚合，形成一维链状O相聚合结构，且该相变是不可逆的. 关键词： 60 peapod')" href="#">C₆₀ peapod 紫外激光 高压 拉曼光谱     

掺杂C60的SiO2气凝胶的制备及荧光特性研究

利用“化学掺杂”方法，制备掺杂C₆₀-SiO₂气凝胶，对掺杂C₆₀-SiO₂气凝胶的红外吸收光谱、飞行时间质谱的测试表明C₆₀分子被成功地掺入SiO₂气凝胶中．室温条件下，在Ar⁺激光（488nm）激发下，观察到掺杂C₆₀-SiO₂气凝胶有很强的可见发光现象，发光峰位较纯C₆₀发光明显蓝移 关键词：     

C60分子电子激发态结构的理论研究

C₆₀分子有较丰富的分子键轨道,同时C₆₀分子离子是稳定存在的,因此预期C₆₀分子的里德伯轨道也是稳定存在的。本文在独立电子近似的基础上,应用多重散射自洽场方法,从理论上统一自洽地探讨了C₆₀分子的分子键轨道和分子里德伯轨道的能级结构。这些轨道能级结构在独立电子近似的层次上模拟了C₆₀分子的电子结构。所得结果和已有的理论和实验结果进行了比较和分析,说明本文结果是自洽合理的,并和已有的实验值符合良好 关键词：     

基于富勒烯C60结构体系的金纳米粒子合成物光学非线性研究

使用532nm,8ns激光脉冲研究了两种新型的基于富勒烯C₆₀结构体系的金纳米粒子合成物的光学非线性.Z-scan实验结果和理论分析的比较表明,材料的非线性吸收强烈地依赖于材料中的配合体,而非线性折射主要来自金纳米粒子的贡献.而且与熟知的C₆₀甲苯溶液光限幅特性作了比较,分析了光限幅机理. 关键词： 60结构体系')" href="#">基于富勒烯C₆₀结构体系 金纳米粒子 等离子体 光限幅     

利用三阶微商吸收光谱确定C60分子能隙

利用三阶微商吸收光谱观测到可见区C₆₀分子电子光谱中丰富的振动光谱结构.通过对此类电子-振动跃迁的指认分析，给出了C₆₀分子部分振动模频率，确定了C₆₀分子能隙. 关键词：     

C60-聚甲基丙烯酸甲脂复合膜的结构、光学和电荷转移特性

描述了通过溶胶-凝胶法制备的C₆₀-PMMA复合膜的结构、紫外-可见吸收特性、R aman 散射特性和红外吸收特性.通过对C₆₀紫外-可见吸收光谱，Raman散射谱和红外 吸收谱的实验和理论分析，研究了C₆₀与PMMA之间的电荷转移. 关键词： 溶胶-凝胶法 60-PMMA复合膜')" href="#">C₆₀-PMMA复合膜 电荷转移     

C40富勒烯分子的电子结构与传输特性研究

本文采用密度泛涵理论对富勒烯C₄₀分子进行了结构优化,得到了稳定构型,然后构建了以金原子面为电极的电子输运模型.使用非平衡格林函数方法对构建的电子输运模型进行了电子输运性质的计算,得到了电子透射谱和伏安曲线,并分析了分子器件产生电子输运性质的原因.研究结果发现:C₄₀富勒烯的化学活性明显强于富勒烯C₆₀和C₃₂分子,在一些分子能级处,该分子为一个良导体.     

密度泛函理论计算内掺氢分子富勒烯H2＠C60及其二聚体的几何结构和电子结构

采用密度泛函理论中的广义梯度近似(generalized gradient approximation,简称GGA),对内掺氢分子富勒烯H₂＠C₆₀及其二聚体的几何结构和电子结构进行了计算研究.发现无论是在H₂＠C₆₀单体,还是在其二聚体中,氢倾向以分子形式存在于碳笼中心处,且在室温下氢分子可以做自由旋转.电子结构分析表明,氢分子掺入到C₆₀和C₁₂₀中,仅对距离费米能级以下-8eV至-5eV能级处有一定的贡献,其他能级的分布和能隙几乎没有变化. 关键词： 几何结构 电子结构 密度泛函     

纳秒激光诱导C60分子碎裂中轻碎片离子C+n(n＜30)的产生机理研究

采用飞行时间质谱计测量了纳秒激光诱导C₆₀分子碎裂中轻碎片离子C⁺_n(n≤11)的初始平均动能,结果显示轻碎片离子具有相同的初始平均动能(约为0.34eV),并且该动能在一定范围内不随激光通量的变化而明显改变.结合前人的实验结果,对纳秒激光诱导C₆₀分子碎裂中轻碎片离子C⁺_n(n＜30)的主要产生模式作了新的阐述,即C< 关键词： 飞行时间质谱计 轻碎片离子 笼形结构塌陷 初始动能     

A novel optical limiting coordination polymer with ladder-like framework

The optical limiting (OL) properties of a novel coordination polymer {[Et₄N][Ag₂I₃]}_n with a ladder-like framework were investigated using 532-nm nanosecond laser pulses. The coordination polymer in dimethylformamide solution exhibits better OL performance than C₆₀ in toluene. The results were discussed using a phenomenological model based on excited-state nonlinear absorption. PACS 42.70.Mp; 42.65.-k; 42.70.Hj; 36.20.Hb     

OPTICAL LIMITING EFFECT IN TWO PHTHALOCYANINES OBSERVED BY PICOSECOND PULSED LASER

Optical limiting (OL) properties of two phthalocyanines were investigated by using picosecond laser pulses at 532nm. The relative ratios k of the absorption cross section of the first singlet excited state to that of the ground state were approximately obtained by the analysis of the experimental results in which the reverse saturable absorption model of the three-energy-level scheme was employed. A significant comparison with fullerene C₆₀ was presented for OL. The OL mechanisms have been analysed in detail.     

Large optical limiting of [60]fullerene-substituted terpyridine palladium nanoparticles

The optical-limiting (OL) properties of new palladium nanoparticles based on a C ₆₀ derivative are investigated using nanosecond laser pulses at 532 nm wavelength. The nanoparticles in chloroform solution exhibit better OL performances than C ₆₀in toluene. The main origins concerning the OL are discussed.     

Enhanced optical limiting properties in suspensions of CdO nanowires

Optical limiting (OL) properties of CdO nanowires in water and ethanol were investigated by using nanosecond laser pulses at 532 nm. Experimental results show that suspension of CdO nanowires in ethanol exhibits better OL property than solution of C₆₀ in toluene and suspension of CdO nanowires in water. The dominant mechanism for the observed enhanced optical limiting in ethanol suspensions of CdO nanowires is due to nonlinear scattering.     

Optical Limiting Properties of Two Soluble Polymer/Multi-Walled Carbon Nanotube Composites

Two soluble polymer grafted multi-walled carbon nanotubes （MWNTs）, including poly（N-vinylcarbazole）-MWNTs and poly（methyl methacrylate）-MWNTs, are synthesized. Their nonlinear optical properties and opticaJ limiting （OL） performances are investigated by z-scan method with 527nm nanosecond laser pulses. These grafted MWNTs dissolved in chloroform show much better optical limiting performance than those of MWNTs and C60 in toluene solution. Nonlinear absorption and nonlinear scattering mechanism are taken into consideration for explaining the observed results. The comparison of the experimental results shows that nonlinear absorption is the dominant mechanism for OL performance of these new samples.     

Direct observation of signal evolution of slow and fast light in media with saturated and reverse saturated absorption

Recently, many researchers had reported their work about sub- and superluminal propagation. And several experiments had demonstrated the signal evolution of slow and fast light. In this letter, the authors described a simple experiment for the tracing of the light signal in saturated absorption (SA) and reverse saturated absorption (RSA) media, firstly. We had, directly, observed the evolution of slow and fast signals with different waveforms that traveled in a ruby crystal and C₆₀. Through tracking the signal when slow light (v _g ≪ c) and fast light (v _g<0) was observed in a ruby crystal and C₆₀, we concluded that asymmetrical absorption on the periodical signal could account for the generation of slow and fast light in SA and RSA media.     

Negative group velocity in C60 due to RSA effect

We experimentally observed negative group velocity in C₆₀ toluene solution at the wavelength of 532 nm for the first time. The observed time advancement of the modulated signal appears to be due to the RSA (reverse saturable absorption) effect of the C₆₀ molecule. The largest time advancement of 71.65 ms was obtained with a C₆₀ sample of 1.5-mm length with the concentration of 1.39×10^-3 mol/l; the corresponding group velocity was -0.021 m/s. We could control the group velocity by adjusting the modulation frequency and the input intensity. PACS 42.65.-k; 42.50.Ct; 41.20.Jb     

C60/PMMA复合材料的反饱和吸收与光限幅特性研究

本文报导C₆₀/PMMA复合材料的制备方法,并采用调QNd:YAG倍频脉冲激光照射C₆₀/PMMA夏合材料,研究了其反饱和吸收与光限幅将性。在线性透射率为46%条件下,光限幅阈值能量密度为65mJ/cm²,材料破坏能量密度阈值为600mJ/cm².与C₆₀甲苯溶液相比具有一定的优点。     

Laser-induced nonthermal fragmentation of C60 studied by semiclassical dynamics simulation

Photofragmentation of the C₆₀ fullerene induced by ultrafast laser pulses is studied by semiclassical dynamics simulation. The simulation study is focused on the excitation below the continuum levels. A laser pulse of 40 fs (FWHM) with an effective photon energy of 2.0 eV and different intensities was selected to interact with the C₆₀ fullerene. The simulation results show that averaged fragmentation size distribution over groups of initial geometries selected at random exhibits a power law pattern with the peak at C₂ at high laser pulse intensities. The threshold for the C₆₀ fragmentation was determined. The simulation finds that as many as 55 electrons are excited from the occupied molecular orbitals to unoccupied molecular orbitals upon the laser irradiation and that the number of the fragments significantly depends on the number of electrons excited. Finally, the temperature examination seems to suggest that the nonthermal effect may play a significant role in laser fragmentation of the C₆₀ fullerene.     

Processing of C<Subscript>60</Subscript> thin films by Matrix-Assisted Pulsed Laser Evaporation (MAPLE)

Thin films of fullerenes (C₆₀) were deposited onto silicon using matrix-assisted pulsed laser evaporation (MAPLE). The deposition was carried out from a frozen homogeneous dilute solution of C₆₀ in anisole (0.67 wt%), and over a broad range of laser fluences, from 0.15 J/cm² up to 3.9 J/cm². MAPLE has been applied for deposition of fullerenes for the first time and we have studied the growth of thin films of solid C₆₀. The fragmentation of C₆₀ fullerene molecules induced by ns ablation in vacuum of a frozen anisole target with C₆₀ was investigated by matrix-assisted laser desorption/ionization (MALDI). Our findings show that intact fullerene films can be produced with laser fluences ranging from 0.15 J/cm² up to 1.5 J/cm².