载能氢同位素原子与石墨(001)面碰撞的分子动力学研究

采用分子动力学方法研究了载能H同位素原子与石墨晶体碰撞的同位素效应. 碳氢系统的强共价键作用和石墨层间的弱van der Waals力分别用REBO和Ito半经验势函数来描述. 研究发现: 随着入射原子质量的增加, 上表面吸附几率和反射几率的峰值都会向高能区移动; 相比于H, ²H入射原子, ³H入射原子具有较高的吸附几率——包括上表面吸附和内部吸附; 穿透石墨晶体, ²H, ³H原子所需的能量较高; 原子质量和原子入射能量都会影响入射粒子与不同石墨层之间的能量传递过程. 这些结果对理解碳基材料的³H滞留机制有重要意义.     

单空位缺陷对载能氢原子与石墨层间碰撞的能量交换的影响的分子动力学研究

本文采用分子动力学方法研究空位缺陷对石墨层中碳氢粒子碰撞的影响.将氢原子以不同能量分别向单空位缺陷边缘的两个碳原子轰击,分析了入射氢原子的能量损失、发生吸附反应的能量范围和靶原子的能量传递过程.研究发现,单空位缺陷边缘的碳氢粒子更易发生吸附反应;在碳氢粒子正碰过程中,氢原子随入射能量变化出现了双反射区域;碳氢粒子在空位缺陷边缘吸附后,形成了高结合能的sp²结构,并出现悬挂键,其临近的碳碳键能未降低;单空位缺陷边缘的碳原子吸附氢原子能量的能力强而传递能量的能力弱.这些结果对理解聚变反应 关键词： 面向等离子体材料 分子动力学方法 单空位缺陷     

低能氢粒子沿不同角度轰击钨(001)表面的反射概率及入射深度分布的分子动力学研究

采用分子动力学方法对低能(0.5–50.0 eV)氢粒子 与钨表面的相互作用进行了模拟研究.研究发现, 当氢粒子垂直入射, 能量为0.5–20.0 eV时, 粒子滞留在钨内部的概率急速增加, 在整个模拟能量区间内, 发生反射过程的概率逐渐减少, 但反射过程始终占主导. 改变粒子的入射角度, 在某些能量范围内滞留概率虽有所增加, 但氢原子被反射现象仍然占主导. 通过进一步观察低能氢粒子在钨块内的入射深度和能量变化, 计算出其在钨块中的能量沉积分布. 这些结果对理解聚变反应中 钨材料的选用优势以及氢或氢同位素滞留有重大意义. 此外, 在所研究的能量范围内, 分子动力学方法的模拟结果与以二体理论为基础的TRIM程序的模拟结果之间有明显差异, 说明传统的二体碰撞理论不能很好地描述低能碰撞问题. 关键词： 面向等离子体材料 分子动力学方法 钨 氢     

C60分子与石墨(0001)、硅(111)面的碰撞

用分子动力学模拟的方法和Tersoff多体势函数对以一定能量入射的C 60在石墨(0001)表面以及硅(111)表面碰撞的过程进行模拟研究.结果发现:碰撞过程是高度非弹性的,在弹回过程中,C60分子质心的运动可被看作是在准谐势下的运动 .C60以240 eV初始能量入射到石墨表面时,C60分子有严重的扭曲,最终将平铺在石墨表面形成薄膜;C60分子以30 eV初始动能入射到石墨表面时,将保持完好球形沉积在石墨表面;C60分子以60 eV的初始动能碰撞硅(111)表面时,C60分子最终沉积在硅表面,碰撞过程中C60分子有形变.     

末态电子的关联在氢原子(e,2e)反应中的影响(英文)

在共面非对称几何条件下,利用双势公式解析计算了电子碰撞电离氢原子的三重微分截面.对快电子采用平面波近似,跃迁矩阵元可以表示成两个因子乘积的形式,即结构散射因子和出射道两电子的关联因子.在计算过程中对关联因子采取了最简单的近似,当入射能量为150 eV和54.4 eV时,计算结果与实验结果的符合说明对于这些入射能量该关联近似是有效的;而对于入射能量为27.2 eV时,计算结果与实验结果的较大差异说明这种关联近似是无效的.     

低能原子沉积在Pt(111)表面的分子动力学模拟

采用嵌入原子方法的原子间相互作用势,利用分子动力学方法模拟了六种贵金属原子(Ni,Pd,Pt,Cu,Ag,Au)分别在Pt(111)表面低能沉积的动力学过程.结果表明:随着入射能量从0.1eV升高到200eV,基体表面原子是按层迁移的,沉积过程对基体表面的影响和沉积原子在基体表层的作用均存在两个转变能量(ET1≈5eV,ET2≈70eV).当入射能量低于5eV时,基体表面几乎没有吸附原子和空位形成,沉积原子在基体表层几乎没有注入产生;当入射能量在5—70eV范围内时,沉积原子在基体表层有注入产生,其注入深度小于两个原子层,即为亚注入,此时吸附原子主要由基体表层原子形成,基体表面第三层以下没有空位形成;当入射能量高于70eV时,沉积原子的注入深度大于两个原子层,将会导致表面以下第三层形成空位,并且空位产额随入射能量的升高而急剧增加.基于分子动力学模拟的结果,对低能沉积作用下的薄膜生长以及最优沉积参数的选择进行了讨论.     

入射能量对Au/Au(111)薄膜生长影响的分子动力学模拟

利用分子动力学模拟了Au原子在Au(111)表面低能沉积的动力学过程.采用嵌入原子方法的原子间相互作用势,通过对沉积层原子结构的分析和薄膜表面粗糙度、层覆盖率的计算,研究了沉积粒子能量对薄膜质量的影响及其机制.结果表明:当入射能量Ein25 eV时,沉积层和基体表层均呈现规则的单晶面心立方(111)表面的排列,沉积原子仅注入到基体最表面两层,随着入射能量的增加,薄膜表面粗糙度降低,薄膜越趋于层状生长,入射能量的增加有利于薄膜的成核和致密化;当Ein 25 eV时,沉积层表面原子结构出现了较为明显的晶界,沉积原子注入到基体表面第三层及以下,随着入射能量的增加,薄膜表面粗糙度增加,沉积层和基体表层原子排列越不规则,载能沉积会降低基体内部的稳定性,导致基体和薄膜内部缺陷的产生,降低薄膜质量.此外,当基体内部某层沉积原子数约等于该层总原子数的一半时,沉积原子将能穿过该层进入到基体内部更深层.     

氢原子传输及负氢离子产生全三维数值模拟研究

理论分析了负氢离子源中中性粒子传输特性及引出电极表面产生负氢离子(H^-)的物理过程, 研究了引出孔传输率对氢原子传输的影响,深入剖析了氢原子与不同属性导体壁碰撞以及碰撞后反射的物理情景.基于CHIPIC软件平台,成功研制了全三维 Particle-in-cell with Monte Carlo Collision 氢原子传输及负氢离子产生物理过程的模拟算法,并采用JAEA 10A负氢离子源进行模拟验证.模拟达到稳态后,氢原子平均能量约为0.57 eV, 且H原子呈现+Y漂移,当非均匀氢原子束轰击引出壁时,导致产生的负氢离子空间分布不均匀. 这些模拟结果都与文献符合,验证了算法的可靠性.     

金团簇碰撞合并过程的分子动力学模拟研究

采用微正则系综理论和嵌入原子模型计算了原子数为16～152之间7个Au_n团簇碰撞合并过程.结果表明:碰撞能量大于0.3 eV时,团簇处于熔融态,碰撞能量是合并过程的主导因素,碰撞能量小于0.3eV时,团簇处于凝固态,碰撞能量和结合能共同影响合并过程;碰撞能量小于0.1 eV时,在结合能作用下,团簇结构随碰撞能量增加发生变化,部分团簇形成壳层结构,势能较低,稳定性较好.     

F原子与SiC(100)表面相互作用的分子动力学模拟

本文采用分子动力学模拟方法研究了F原子(能量在0.5—15 eV之间)与表面温度为300 K的SiC(100)表面的相互作用过程. 考察了不同能量下稳定含F反应层的形成过程和沉积、刻蚀过程的关系以及稳定含F反应层对刻蚀的影响. 揭示了低能F原子刻蚀SiC的微观动力学过程. 模拟结果表明伴随着入射F原子在表面的沉积量达到饱和,SiC表面将形成一个稳定的含F反应层. 在入射能量小于6 eV时,反应层主要成分为SiF₃,最表层为Si-F层. 入射能量大于6 eV时,反应层主要成分为SiF. 关键词： 分子动力学 刻蚀 能量 SiC     

Simulation of deuterium reflection from plasma-sprayed tungsten

A method of computer simulation of the formation of plasma-sprayed tungsten surface is proposed. The dependencies of the reflection coefficients of hydrogen isotopes on the energy of incident particles in the range from 5 to 10⁴ eV were obtained for this surface. It is shown that, at energies about 10 eV, the reflection coefficient for the surface of plasma-sprayed tungsten is smaller than that for a smooth surface by a factor of 1.5; this decrease corresponds to the increase in the deuterium incorporation coefficient by a factor of 2.     

基于磁激元效应的石墨烯-金属纳米结构近红外吸收研究

石墨烯作为一种单层碳原子二维材料,在可见光和近红外波段吸收率只有2.3%左右,这限制了石墨烯在光电探测、光电调制等领域的应用.本文基于纳米超材料结构的磁激元共振效应,设计了一种金属-绝缘层-金属-石墨烯混合二维浅光栅结构,通过设计混合二维浅光栅结构尺寸来改变石墨烯化学势,实现了石墨烯在近红外波段的吸收增强和调制.利用有限元仿真和等效电路模型,系统地分析了非正入射、结构参数和石墨烯化学势对吸收特性的影响.研究结果表明,混合二维浅光栅结构的磁激元共振效应可以明显提升石墨烯在近红外波段的吸收率,并且对入射角度和极化方向不敏感.在特定结构参数下,混合二维浅光栅结构在1480nm处吸收率达到了85%,其中石墨烯的吸收率为55%,提升了24倍;通过调控石墨烯化学势从0.1eV增大到1.0eV,分别实现了不同结构尺寸下54.8%,50.3%,46.8%的反射率调制深度.     

基于石墨烯互补超表面的可调谐太赫兹吸波体

通过在石墨烯超表面设计周期性切条,实现了基于石墨烯互补超表面的可调谐太赫兹吸波体.通过改变外加电压来改变石墨烯的费米能级,吸波体实现频率可调谐特性.研究了石墨烯费米能级、结构尺寸对超材料吸波体吸收特性的影响,并利用多重反射理论研究了其物理机理并且证明了模拟方法的可行性.研究结果表明:当石墨烯费米能级取0.6 eV,基底厚度13μm,石墨烯上切条长宽分别为2.9μm,0.1μm时,吸波体在1.865 THz可以实现99.9%的完美吸收;石墨烯费米能级从0.4 eV增大到0.9 eV,吸波体共振频率从1.596 THz蓝移到2.168 THz,且伴随共振吸收率的改变,吸收率在0.6 eV时达到最大;通过改变费米能级实现的最大吸收率调制度达84.55%.     

Density functional theory study on the adsorption of alkali metal ions with pristine and defected graphene sheet

The graphene-based materials along with the adsorption of alkali metal ions are suitable for energy conversion and storage applications. Hence in the present work, we have investigated the structural and electronic properties of pristine and defected graphene sheet upon the adsorption of alkali metal ions (Li⁺, Na⁺, and K⁺) using density functional theory (DFT) calculations. The presence of vacancies or vacancy defects enhances the adsorption of alkali ions than the pristine sheet. From the obtained results, it is found that the adsorption energy of Li⁺ on the vacancies defected graphene sheet is higher (3.05?eV) than the pristine (2.41?eV) and Stone–Wales (2.50?eV) defected sheets. Moreover, the pore radius of the pristine and defected graphene sheets are less affected by metal ions adsorption. The increase in energy gap upon the adsorption of metal ions is found to be high in the vacancy defected graphene than that of other sheets. The metal ions adsorption in the defective vacancy sheets has high charge transfer from metal ions to the graphene sheet. The bonding characteristic between the metal ions and graphene sheet are analysed using QTAIM analysis. The influence of alkali ions on the electronic properties of the graphene sheet is examined from the Total Density of States (TDOS) and Partial Density of States (PDOS).     

Phenolic polymer–surface interactions from ab initio computations

Test calculations show that the diamond surface binding energy of C₁₃H₁₁O₂, the simplest model for phenolic, is virtually the same as that of C₆H₅. Using the C₆H₅ model, we compare the binding to a diamond surface, a graphene sheet, a (10, 0) nanotube, and a silica surface. The binding energy is more than 5?eV for the silica and 2.85?eV for the diamond surface. As expected, the binding energy of a second molecule at a site adjacent to the first molecule is larger than the first binding energy for the graphene sheet and the carbon nanotube, since the first C₆H₅ bond breaks a π bond and the second molecule bonds to the unpaired π electron created by adding the first molecule. For all of the systems, adding a C₂ unit between the surface and the C₆H₅ group increases the binding by at least 0.51?eV and up to 2.3?eV. Part of this increase is due to the intrinsically stronger bonding for the sp hybridization and part due to a decrease in the surface–C₆H₅ repulsion.     

Actively tunable dual-broadband graphene-based terahertz metamaterial absorber

A tunable metamaterial absorber (MA) with dual-broadband and high absorption properties at terahertz (THz) frequencies is designed in this work. The MA consists of a periodic array of flower-like monolayer graphene patterns at top, a SiO₂ dielectric spacer in middle, and a gold ground plane at the bottom. The simulation results demonstrate that the designed MA has two wide absorption bands with an absorption of over 90% in frequency ranges of 0.68 THz-1.63 THz and 3.34 THz-4.08 THz, and the corresponding relative bandwidths reach 82.3% and 20%, respectively. The peak absorptivity of the absorber can be dynamically controlled from less than 10% to nearly 100% by adjusting the graphene chemical potential from 0 eV to 0.9 eV. Furthermore, the designed absorber is polarization-insensitive and has good robustness to incident angles. Such a high-performance MA has broad application prospects in THz imaging, modulating, filtering, etc.     

Quantum Monte Carlo investigations of adsorption energetics on graphene

We have performed calculations of adsorption energetics on the graphene surface using the state-of-the-art diffusion quantum Monte Carlo method. Two types of configurations are considered in this work: the adsorption of a single O, F, or H atom on the graphene surface and the H-saturated graphene system (graphane). The adsorption energies are compared with those obtained from density functional theory with various exchange-correlation functionals. The results indicate that the approximate exchange-correlation functionals significantly overestimate the binding of O and F atoms on graphene, although the preferred adsorption sites are consistent. The energy errors are much less for atomic hydrogen adsorbed on the surface. We also find that a single O or H atom on graphene has a higher energy than in the molecular state, while the adsorption of a single F atom is preferred over the gas phase. In addition, the energetics of graphane is reported. The calculated equilibrium lattice constant turns out to be larger than that of graphene, at variance with a recent experimental suggestion.