C60团簇与稠密等离子体相互作用的数值模拟

采用球壳层模型研究了C60团簇与稠密等离子体的相互作用．假定离子团中离子之间的位置矢量的取向是随机的，在线性化的伏拉索夫一泊松理论框架下，借助于经典的等离子体介电函数，推导出C60离子团簇的自能和阻止本领的解析表达式．通过数值求解离子团半径变化的运动方程，研究了团簇的库仑爆炸过程，并讨论了入射速度、等离子体密度和电子温度对自能、阻止本领和库仑爆炸的影响．结果发现自能中的尾流效应降低了C60团簇离子的库仑爆炸速度，甚至可以稳定C60团簇的结构．     

C60团簇与稠密等离子体相互作用的数值模拟

采用球壳层模型研究了C60团簇与稠密等离子体的相互作用.假定离子团中离子之间的位置矢量的取向是随机的,在线性化的伏拉索夫-泊松理论框架下,借助于经典的等离子体介电函数,推导出C60离子团簇的自能和阻止本领的解析表达式.通过数值求解离子团半径变化的运动方程,研究了团簇的库仑爆炸过程,并讨论了入射速度、等离子体密度和电子温度对自能、阻止本领和库仑爆炸的影响.结果发现自能中的尾流效应降低了C60团簇离子的库仑爆炸速度,甚至可以稳定C60团簇的结构.     

快速C60离子团在固体中的库仑爆炸过程Ⅱ——分子动力学模拟

研究了快速Ｃ₆₀离子团与固体材料的相互作用过程.借助于线性介电响应理论及等离子-极点近似介电函数,推导出作用在团簇中单个离子上的动力学相互作用力,并建立了一套描述离子团中单个离子运动的方程组.通过数值求解运动方程组,可以发现,对于高速Ｃ₆₀离子团在固体中穿行时,由于动力学相互作用力的影响,使得库仑爆炸图形呈现出很强的非球对称性,即离子团中的导航离子群爆炸得较快,而尾随离子群则保持相对地稳定. 关键词： 离子团 库仑爆炸 动力学相互作用     

H+2团簇与固体相互作用的Monte Carlo模拟

讨论了H+2团簇在物质中的作用过程, 包括库仑爆炸过程、尾流势的影响和与靶原子的近碰撞等. 开发成功了一套适用于不同靶材料的Monte Carlo模拟程序, 模拟计算了H+2通过碳膜后出射粒子的能谱和角分布, 并与实验结果进行了比较.     

H+2，H+3团簇离子在沟道条件下的背散射 质子产额测量

采用卢瑟福背散射方法，测得了每质子能量为650 keV的H⁺₂，H+₃团簇离子在Si晶体<100>和<110>沟道条件下的质子背散射能谱.结果发现，由于H⁺₂，H⁺₃团簇在晶体中的库仑爆炸和团簇效应，H⁺₂的背散射质子产额大于H ⁺的背散射产额，而H^{+< 关键词： 团簇 沟道效应 库仑爆炸 背散射}     

低能Cu13团簇沉积薄膜的分子动力学模拟研究

利用分子动力学模拟方法对Cu₁₃团簇在Fe（001）表面上沉积薄膜进行了研究,分析了不同沉积条件对薄膜生长模式的影响,对比分析了不同沉积条件下表面粗糙度、缺陷分布和外延度等薄膜性质的差异。Cu₁₃团簇的初始沉积能量范围为0.1~10.0 eV/atom,沉积率为1.0 clusters/ps,衬底温度分别为300,700和1 000 K。模拟结果表明:团簇初始沉积能量主要影响薄膜生长模式,当初始沉积能量为7.5 eV/atom的Cu₁₃团簇沉积到温度为300 K的Fe（001）表面时,可形成表面光滑、内部缺陷少和较好外延度的高质量Cu薄膜。     

Al196团簇结构及熔化行为的分子动力学模拟

运用分子动力学方法结合退火及淬火技术,采用半经验的Gupta原子间多体势,系统研究了Al₁₉₆团簇的熔化特性.模拟结果表明:从不同的初始结构出发得到的熔化行为明显不同.从较低能量稳定结构出发,会出现明显的比热呈现双峰的熔化行为;而从基态或接近于基态的低能稳定结构出发.则呈现出比热显示单峰的熔化现象.通过分析不同温度点上团簇淬火结构的势能分布图给出了Al₁₉₆团簇的不同（比热出现双峰或单峰）熔化行为的成因.     

快速C60离子团在固体中的库仑爆炸过程Ⅰ——球壳层模型

研究了快速C₆₀离子团在固体中穿行时的库仑爆炸过程.假定离子团中离子之间位置矢量的取向是随机的,并且采用球壳模型描述C₆₀离子团的结构.借助于线性介电响应理论和等离子-极点近似介电函数,推导出C₆₀离子团自能的解析表达式.通过数值求解描述离子团半径变化的运动方程,可以发现自能中的“尾效应”可以降低C₆₀离子团的库仑爆炸速度,甚至可以稳定C₆₀离子团的结构. 关键词： 离子团 库仑爆炸 球壳模型     

H+5团簇离子及其中性团簇产物H3和H4

报道了H⁺₅的实验结果.分析讨论了H⁺₅的 形成和分解途径.根据理论分析，以稳定的H⁺₃为核心与一个或多个氢分子结合可能形成稳定的H^{+_n氢团簇离子.另一方面，在高频离子源中, 有发生H+₃与H₂反应的条件.实 验中，从高频离子源引出的离子束被静电加速器加速，然后用9 关键词： +}₅团簇离子')" href="#">H⁺₅团簇离子 3中性团簇')" href="#">H₃中性团簇 4中性团簇')" href="#">H_{4中性团簇}     

金属钛中氦团簇融合的分子动力学模拟

运用分子动力学方法研究了金属钛中氦的扩散聚集行为.在300—800K的温度范围内,模拟了钛基底中氦团簇之间的融合过程.研究发现,温度的升高会加快氦团簇的融合.在300—800K,融合后的氦团簇在所模拟的时间尺度内三维结构保持不变.模拟结果还表明,常温下氦团簇之间的吸引力是导致氦团簇融合的重要因素. 关键词： 氦团簇 团簇融合 分子动力学模拟     

Sputtering of amorphous ice induced by C60 and Au3 clusters

Molecular dynamics simulations were performed to study the behavior of cluster SIMS. Two predominant cluster ion beam sources, C₆₀ and Au₃, were chosen for comparison. An amorphous water ice substrate was bombarded with incident energy of 5 keV. The C₆₀ cluster was observed to shatter upon impact creating a crater of damage approximately 8 nm deep. Although Au₃ was also found to both break apart and form a damage crater, it continued along its initial trajectory causing damage roughly 10 nm deep into the sample and becoming completely imbedded. It is suggested that this difference in behavior is due to the large mass of Au relative to the substrate water molecule.     

Chemical effects in C60 irradiation of polymers

The C₆₀ erosion behaviour of poly(methyl)methacrylate (PMMA), poly(α-methyl)styrene (PAMS) and polystyrene (PS) has been studied at various temperatures and compared with that under Ga⁺ irradiation. Strong variations of erosion yields are observed, indicating that chemical degradation mechanisms are operating. In particular, our results suggest that fast depolymerization mechanisms are important in leaving the surface of the sputter crater virtually undamaged. Since such mechanisms are connected with the chemical nature of the polymer, the possibility of performing molecular depth profiling of polymers with C₆₀ appears to depend strongly on the chemical nature of the system under study.     

Stretching the limits of static SIMS with C60

Pristine and Au-covered molecular films have been analyzed by ToF-SIMS (TRIFT™), using 15 keV Ga⁺ (FEI) and 15 keV C₆₀⁺ (Ionoptika) primary ion sources. The use of C₆₀⁺ leads to an enormous yield enhancement for gold clusters, especially when the amount of gold is low (2 nmol/cm²), i.e. a situation of relatively small nanoparticles well separated in space. It also allows us to extend significantly the traditional mass range of static SIMS. Under 15 keV C₆₀⁺ ion bombardment, a series of clusters up to a mass of about 20,000 Da (Au₁₀₀⁻: 19,700 Da) is detected. This large yield increase is attributed to the hydrocarbon matrix (low-atomic mass), because the yield increase observed for thick metallic films (Ag, Au) is much lower. The additional yield enhancement factors provided by the Au metallization procedure for organic ions (MetA-SIMS) have been measured under C₆₀⁺ bombardment. They reach a factor of 2 for the molecular ion and almost an order of magnitude for Irganox fragments such as C₄H₉⁺, C₁₅H₂₃O⁺ and C₁₆H₂₃O⁻.     

First principles study of small cobalt clusters encapsulated in C60 and C82 spherical nanocages

Structural, electronic and magnetic properties of the small Co_n clusters (n = 2-7) endohedrally doped in C₆₀ (Ih) and C₈₂ (C2v) fullerenes were investigated using ab initio calculations based on the density functional theory. It is found that the encapsulated Co_n clusters inside C₆₀ and C₈₂ cages are energetically favorable except for Co₇@C₆₀. The encapsulation does not change significantly the structure of the enclosed clusters, but the magnetic moment of the clusters reduces due to a stronger Co-C hybridization for the larger clusters.     

Artifacts in the sputtering of inorganics by C60

In the present study, the basic issues in C₆₀ⁿ⁺ sputtering are studied using silicon, gold and platinum samples. Sputtering yields are measured for energies in the range of 5-30 keV, by sputtering micrometre sized craters on the surface of flat clean samples and measuring their volumes using atomic force microscopy (AFM). Net deposition of carbon occurs for all three materials at 5 keV, and is not specific to silicon which forms a carbide. The threshold energy for net sputtering is dependent on the sputtering yield and the stopping power of the substrate. Away from the threshold, the sputtering yields agree well with Sigmund and Claussen's thermal spike model after allowance for the sputtering of the deposited carbon atoms. AFM images show the formation of unusual surface topography around the transition region between sputtering and deposition. Analysis of the bottom of a crater using imaging SIMS shows a significant enhancement of carbon clusters as well as various silicon-carbon groups, indicating the importance of carbon deposition and implantation in a gradual mixed layer formed from sputtering. The thickness of this interface layer is shown to be approximately 5 nm.     

Dynamics simulation on interaction of intense laser pulses with atomic clusters

Under classical particle dynamics, the interaction process between intense femtosecond laser pulses and icosahedral noble-gas atomic clusters was studied. Our calculated results show that ionization proceeds mainly through tunnel ionization in the combined field from ions, electrons and laser, rather than the electron-impact ionization. With increasing cluster size, the average and maximum kinetic energy of the product ion increases. According to our calculation, the expansion process of the clusters after laser irradiation is dominated by Coulomb explosion and the expansion scale increases with increasing cluster size. The dependence of average kinetic energy and average charge state of the product ions on laser wavelength is also presented and discussed. The dependence of average kinetic energy on the number of atoms inside the cluster was studied and compared with the experimental data. Our results agree with the experimental results reasonably well.     

Laser-induced Alignment and Coulomb Explosion of CO2

实验研究了CO₂分子在飞秒强激光脉冲作用下的动力学过程,包括分子取向,隧穿电离和库仑爆炸,激光强度从1×10¹³W/cm²变化到6×10¹⁴W/cm². 当激光强度小于分子的电离阈值时,CO₂分子的非绝热转动激发形成一个相干转动波包,波包演化导致分子沿激光电场方向取向. 激光脉冲结束后,分子取向可以周期性地再现,利用另一束激光可以对取向结构进一步进行修饰. 当激光强度大于分子     

Scanning tunneling microscopy of surface-adsorbed fullerenes: C60, C70, and C84

Scanning tunneling microscopy (STM) is used to characterize partial monolayers of C₆₀, C₇₀, and C₈₄ adsorbed on the Au(1 1 1) surface at room temperature and under ambient conditions. A high degree of structural polymorphism is observed for monolayers of each of these fullerenes. For C₆₀, three lattice packings are observed, including a previously unreported 7 × 7 R21.8° structure that is stabilized by adjacent surface step defects. For C₇₀, two lattice packings are observed, and analysis of molecular features in STM images allows molecular binding geometry to be determined. In one of the two observed lattice structures, C₇₀ molecules align their long axis along the surface normal, while in the other, molecules align parallel to the surface and along a gold lattice direction. The parallel geometry is also preferred for isolated and loosely packed molecules on the surface. C₈₄ exhibits a large number of lattice orientations and no long-range order, and likely binds incommensurately on Au(1 1 1). Time series of images of partial C₇₀ monolayers show progressive surface modification as a result of perturbation by the STM tip; this is in contrast to the behavior of C₆₀, where alterations in surface structure at room temperature are thermally driven.     

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利用分子动力学方法研究了H原子与C/Be样品的相互作用过程,当H原子轰击C/Be样品时,发现有一些H原子渗入样品中并且滞留在样品中,H原子的滞留率随H原子的初始入射能量的升高呈线性增长,有些沉积在样品中H原子与C原子相互作用形成H-C键。溅射产物以H原子和H2分子为主。H和H2的产额率随初始入射能量的变化趋势相反,分析了不同机制下产物H和H2的产额率随初始入射能量的关系,且通过分析H原子的入射能量和样品的原子密度的关系来研究轰击后的样品,发现样品中原子分布变化很小,同时分析了化合物中的化学键分布变化较小,只是其化学键的分布峰向样品表面移动。     

Sputtering of thin benzene and polystyrene overlayers by keV Ga and C60 bombardment

The mechanisms of ion-stimulated desorption of thin organic overlayers deposited on metal substrates by mono- and polyatomic projectiles are examined using molecular dynamics (MD) computer simulations. A monolayer of polystyrene tetramers (PS4) physisorbed on Ag{1 1 1} is irradiated by 15 keV Ga and C₆₀ projectiles at normal incidence. The results are compared with the data obtained for a benzene overlayer to investigate the differences in sputtering mechanisms of weakly and strongly bound organic molecules. The results indicate that the sputtering yield decreases with the increase of the binding energy and the average kinetic energy of parent molecules is shifted toward higher kinetic energy. Although the total sputtering yield of organic material is larger for 15 keV C₆₀, the impact of this projectile leads to a significant fragmentation of ejected species. As a result, the yield of the intact molecules is comparable for C₆₀ and Ga projectiles. Our data indicate that chemical analysis of the very thin organic films performed by detection of sputtered neutrals will not benefit from the use of C₆₀ projectiles.