Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters

应用基于嵌入原子方法的分子动力学计算研究了Cu57和Cu58团簇在升温过程中变为熔体的结构演化过程．两个团簇在熔化时表现出不同的结构变化行为，进而影响到它们能量变化的差异．在升温时，团簇不同区域的原子局域结构变化由原子密度分布函数确定．模拟表明，即使对于这两个仅相差一个原子的小尺寸团簇，结构变化也敏感于团簇的尺寸．     

纳米铜团簇扩散性质研究

本文通过分子动力学模拟研究了纳米铜团簇的自扩散性质,结果表明Nc8949铜团簇自扩散系数随温度的升高而增大,在温度为1000 K时纳米铜团簇的扩散系数随团簇半径的倒数基本呈线性增加.同时指出在常温下团簇几乎无扩散行为,而某些文献中关于常温下晶粒扩散分子动力学模拟结果是模拟体系宏观转动造成的虚假现象.?     

银纳米团簇负热容现象的分子动力学模拟

采用分子动力学方法和嵌入原子法(EAM)多体势函数,模拟研究了银纳米团簇在不同温度直到熔化过程中的结构变化,得到了体系能量和热容量随温度的变化关系.结果显示:银纳米团簇在临近熔点附近出现了负热容现象.研究了弛豫后银纳米团簇的稳态结构变化及其在不同时刻结构的演变过程.结果表明:产生负热容现象的主要原因是纳米团簇在熔点附近,结构发生了巨大的变化,形成由{111}和{100}面围成的结构十分稳定和能量更低的多面体.     

铜、银和铂原子纳米团簇负热容现象的分子动力学模拟研究

本文采用微正则分子动力学方法模拟研究了铂、铜和银原子纳米团族从固态到液态的熔化过程,得到热容量随温度变化关系,结果表明这三种金属纳米团簇在熔化过程中均出现了负热容现象,并通过对团簇热能随温度的变化关系以及团簇原子数径向分布的分析,探讨了产生负热容现象的微观机制.     

熔融Cu55团簇在Cu(010)表面上凝固过程的分子动力学模拟

采用基于嵌入原子方法的分子动力学，模拟了熔融Cu₅₅团簇在Cu衬底（010）表面上以两个不同降温速率降温过程中结构的变化.模拟结果表明，降温速率对团簇结构的变化有很大影响.较快的降温速率使得降温过程中团簇原子具有较低的能量；较慢的降温速率有助于高温时位于衬底内的原子向衬底表面扩散，排列形成面心立方结构. 关键词： 团簇 凝固 分子动力学 表面     

第十五届全国原子与分子物理学术会议:大尺寸贵金属纳米团簇热力学性质的分子动力学模拟研究

采用分子动力学方法和原子嵌入模型势模拟了大尺寸金（n=1136--1556）、银（n=1088--1724）、铜（n=1000--1600）、铂（n=1004--1800）原子纳米团簇的熔化过程,得出了相应纳米团簇的势能随温度的变化曲线以及热容量随温度的变化曲线,研究了各种原子纳米团簇熔点与其团簇尺寸的关系。模拟结果表明团簇的熔点随团簇尺寸增大而升高,并逐渐向大块晶体靠拢。所有纳米团簇在熔化过程中在熔点附近都出现负热容现象,通过对团簇熔化前后结构的比较研,分析了导致这种现象的原因。     

大尺寸贵金属纳米团簇热力学性质的分子动力学模拟研究

采用分子动力学方法和原子嵌入势模拟了大尺寸金(n=1136～1556)、银(n=1088～1724)、铜(n=1000～1600)、铂(n=1004～1800)原子纳米团簇的熔化过程,得出了相应纳米团簇的势能随温度的变化曲线以及热容量随温度的变化曲线,研究了各种原子纳米团簇熔点与其团簇尺寸的关系.模拟结果表明团簇的熔点随团簇尺寸增大而升高,并逐渐向大块晶体靠拢.所有纳米团簇在熔化过程中在熔点附近都出现负热容现象,通过对团簇熔化前后结构的比较,分析了导致这种现象的原因.     

纳米团簇熔化过程的分子动力学模拟

本文采用分子动力学结合嵌入原子多体势,模拟了不同半径的Ni纳米团簇的升温熔化过程,研究团簇尺寸对熔点和表面能的影响.模拟结果表明:团簇的熔点显著低于体材料的熔点.团簇熔化的过程首先是在团簇的表面出现预熔,然后向团簇内部扩展,直到整个团簇完全熔为液态.在模拟的纳米尺度范围内,团簇的熔点与团簇尺寸基本成线性关系.团簇的表面能随着团簇尺寸的增大而减小,而且表面能均高于体材料的表面能.     

分子动力学模拟Cu(010)基体对负载Co-Cu双金属团簇熔化过程的影响

纳米团簇负载到基体上的结构演化和热稳定性是其走向技术应用的关键. 本文用分子动力学结合嵌入原子方法模拟了具有二十面体初始结构的Co₂₈₁Cu₂₈₀ 混合双金属团簇在Cu(010)基体上的熔化过程, 考察了基体的Cu原子可以自由移动(自由基体)和固定(固定基体)两种条件对负载团簇熔化的影响. 发现基体条件对团簇的熔化有明显的影响. 在自由基体上团簇原子的温度-能量曲线存在明显的团簇熔化时的能量突变点, 熔点为1320 K, 低于固定基体上团簇的熔点1630 K. 在升温过程中团簇的二十面体结构会在基体表面发生外延生长. 外延团簇随着温度增加发生表面预熔, 预熔原子会逐渐向基体表面扩散形成薄层, 直至完全熔化. 自由基体上团簇原子的嵌入行为会使原子的分布状态产生不同于固定基体上的演变.     

纳米铜团簇凝结规律的分子动力学研究

采用分子动力学方法对包含147，309和561个原子数的液态纳米铜团簇凝结过程进行模拟研 究，结果表明降温速率及团簇原子数对凝结得到常温下的固态团簇结构有重要影响：在模拟 时间内，降温速度越慢，团簇原子数越少，凝结得到铜团簇越倾向生成二十面体结构，反之 则倾向生成面心立方结构.同时探讨了该现象的物理机理. 关键词： 铜团簇 凝结 结构 分子动力学     

温度对金属纳米线势能分布的影响

采用三维分子动力学模拟方法,以面心立方金属银为研究对象,基于Finnis-Sinclair型嵌入原子法(EAM)多体势,模拟研究了纳米线势能分布特征在常温下及其在不同温度直到熔化过程中的变化,给出了常温及不同温度银纳米线势能分布比例和势能分布函数.结果表明:常温下,纳米线高势能原子比例随纳米线横截面尺寸的减小而增大,势能分布函数曲线各峰位几乎与纳米线横截面尺寸无关;纳米线熔化前的势能分布函数曲线具有多个波峰,随着温度增加,峰数减少且峰位右移;熔化后,多峰特征消失,只有一个宽化的峰.     

Temperature dependence of the sputtering yield of surface metal clusters

The method of molecular dynamics has been used to investigate the influence of thermal oscillations of atoms on the sputtering of surface metal nanoclusters. The sputtering of a copper cluster consisting of 75 atoms from the (100) surface of a copper substrate by 200-eV argon ions for the target being at an equilibrium temperature of 0 and 300 K has been simulated. For each temperature, the sputtering yields have been predicted for both the substrate and the cluster and the polar and azimuthal angular distributions of sputtered atoms have been obtained. The procedure of simulation of two-object cluster-substrate systems at equilibrium temperatures other than 0 K is discussed. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 7, pp. 20–25, July, 2007.     

Effect of thermal treatment on linear optical properties of Cu nanoclusters

Silica glass was implanted with 50 keV Cu⁺ ions at various fluences from 6×10¹⁵ to 8×10¹⁶ ions/cm² and thermally-annealed in air between room temperature to 1200 °C. UV/visible spectroscopy measurements reveal absorption bands at characteristics surface plasmon resonance (SPR) frequencies, signifying the formation of copper colloids in silica, even without thermal treatments. Such copper nanoclusters can be attributed to the relatively high mobility of copper atoms, even at ambient conditions. Using the equation derived from the framework of free-electron theory, the average radii of the Cu particles were found to be in the range 2-4 nm from the experimental surface plasmon absorption peaks. Radioluminescence (RL) spectra exhibited broad bands at 410 and 530 nm, associated with the presence of Cu⁺ ions in the as-implanted samples. The effect of thermal annealing in air on absorption and emission spectra of these Cu-implanted samples, as well as the formation of copper nanoclusters from original Cu⁺ ions, is discussed.     

Self-limiting size distribution of supported cobalt nanoclusters at room temperature

Formation of monodispersed Co nanoclusters on a single-crystal Si3N4 dielectric film at room temperature is reported. A remarkably narrow size distribution with the average size of approximately 30 Co atoms has been obtained. We have confirmed that the average size of Co nanoclusters is independent of the Co coverage and the cluster areal density linearly proportions to the Co deposition amount even at high coverages. Also, we have found that Co nanoclusters deposited on Si3N4 are thermally stable with respect to cluster aggregation/coalescence. We propose that this novel phenomenon is a quantum size effect, manifested by local energy minima in the electronic shell structure of Co quantum dots.     

Ag-Cu离子注入玻璃后不同气氛退火的光吸收研究

采用MEVVA源（metal vapor vacuum arc ion source）引出的强束流脉冲Ag,Cu离子先后注入到SiO₂玻璃，x射线光电子能谱仪（XPS）分析显示Ag，Cu大多仍为金属态，有部分氧化态Cu存在.透射电镜观察分析和光学吸收谱都表明在衬底中形成了纳米合金颗粒.结合有效媒质理论，得到模拟的光学吸收谱，与实验结果基本符合，较好地验证了以上结论.样品退火后颗粒发生分解，分解的颗粒在氧化气氛下被氧化，且有部分向样品表面蒸发；在还原气氛下氧化态元素被还原并成核生长.故 关键词： 离子注入 纳米颗粒 退火 光学吸收率     

Modeling structural changes in metals upon irradiation with nanoclusters by means of molecular dynamics in combination with the thermal spike model

A model of structural changes in a copper target when irradiated with Cu₍₁₄₇₎ nanoclusters is studied by means of molecular dynamics, supplemented by the thermal spike model. The results from modeling structural changes include the density and depth of penetration of the nanocluster atoms into the bombarded target, depending on the energy of the nanoclusters. The shapes of the sources in the thermal spike model for describing the energy losses of nanoclusters in a target are determined.     

Shallow donor states induced by in-diffused Cu in ZnO: a combined HREELS and hybrid DFT study

A combined experimental and first principles study of Cu defects in bulk ZnO is presented. Cu particles are epitaxially deposited on the polar O-ZnO(0001) surface at room temperature. Upon heating, a broadening of the quasielastic peak in high resolution electron energy loss spectra is observed, corresponding to an electronic doping effect of Cu atoms in bulk ZnO with an ionization energy of 88 meV. Cu impurities in ZnO, although commonly acting as acceptors, are presently observed to induce shallow donor states. We assign these to interstitial Cu species on the basis of a hybrid density functional study.     

Properties of the interaction of europium with Si(111) surface

Formation of the Eu/Si(111) system as the metal layer thickness gradually increases from 0.5 to 60 monolayers (ML) deposited on the silicon surface at room temperature, and after heating at up to 900 °C, has been studied by Auger electron spectroscopy, electron-energy-loss spectroscopy, and low-energy-electron diffraction. It is shown that room-temperature film growth passes through three stages, depending on the Eu layer thickness: metal chemisorption, interdiffusion of the metal and substrate atoms, and buildup of the metal on the surface of the system. Heating of ultrathin (about one ML) Eu films deposited at room temperature results in ordering of metal atoms on the silicon surface with only weak interaction. Heating thick (above 15 ML) Eu layers on the silicon surface produces silicides whose structure depends on the heating temperature. Fiz. Tverd. Tela (St. Petersburg) 40, 562–567 (March 1998)     

Subthreshold photoemission from copper nanoclusters on the SiO2 surface

Subthreshold photoemission from copper nanoclusters formed on the SiO₂ surface has been observed under irradiation of the surface by photons in the 3.1–6.5-eV energy range. The average size of copper nanoclusters on the silicon oxide surface is 250–500 nm. Besides the conventional photoemission from the filled Shockley surface state (SS), strong photoemission has been recorded at incident photon energies of 0.5 eV below the work function of the copper surface. This emission is assumed to be generated in direct electron transitions from the SS state to the unfilled electron surface states formed by the Coulomb image potential, followed by escape from these states into vacuum.