First Principle Calculation on Aun Ag2 (n = 1 ～ 4) Clusters

The first-principles method based on density-functional theory is used to investigate the geometries of the lowest-lying isomers of Aun Ag2 (n = 1 ～ 4) clusters. Several low-lying isomers are determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of Ag-doped Aun clusters is compared to that of pure Aun clusters. Our results indicate that the inclusion of two Ag atoms in the clusters lowers the cluster stability, indicating higher stability as the structures grow in size. The bigger energy difference between the Aun and Aun Ag2 curves as the structures grows in size. This information will be useful to understanding the enhanced catalytic activity and selectivity gained by using silver-doped gold catalyst.     

Structures and Electronic Properties of CuN （N≤13） Clusters

A systematic study on the structures and electronic properties of copper clusters has been performed using the density functional theory. In the calculation, there are many isomers near the ground state for small copper clusters. Our results show that the three-dimensional isomers of copper clusters start from Cu7 cluster and then show a tendency to form more compact structures. The results of the formation energy and the second derivative of binding energy with duster size show that besides N = 8, N =11 is also a magic number. Furthermore, it is the first time to find that the ground state of 11-atom clusters is a biplanar structure as same as the 13-atom cluster. The clear odd-even alternation as cluster size for the formation energy indicates the stability of electronic close shell existed in the range studied.     

Quantum-Mechanical Study of Small Au2Pdn (n = 1～4) Clusters

Gold-doped palladium clusters, Au2Pdn (n = 1～4), are investigated using the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. The possible geometrical configurations with their electronic states are determined, and the stability trend is investigated. Several low-lying isomers are determined, and many of them are in electronic configurations with a high-spin multiplicity. Our results indicate that the palladium-gold interaction is strong enough to modify the known pattern of bare palladium clusters, and the lower stability as the structures grow in size. The present calculations are useful to understanding the enhanced catalytic activity and selectivity gained by using gold-doped palladium catalyst.     

Quantum-Mechanical Study of Small Au2Pdn （n=1 ～ 4） Clusters

Gold-doped palladium clusters, Au2Pdn （n=1～4）, are investigated using the density functional method B3LYP with relativistic effective core potentials （RECP） and LANL2DZ basis set. The possible geometrical configurations with their electronic states are determined, and the stability trend is investigated. Several low-lying isomers are determined, and many of them are in electronic configurations with a high-spin multiplicity. Our results indicate that the palladium-gold interaction is strong enough to modify the known pattern of bare palladium clusters, and the lower stability as the structures grow in size. The present calculations are useful to understanding the enhanced catalytic activity and selectivity gained by using gold-doped palladium catalyst.     

Structural,electronic,and magnetic properties in FeAlAu_n(n=1–6)clusters:A first-principles study

The geometries,electronic and magnetic properties of the trimetallic clusters Fe Al Aun(n = 1–6) are systematically investigated using density functional theory(DFT).A number of new isomers are obtained to probe the structural evolutions.All doped clusters show larger relative binding energies than pure Aun+2partners,indicating that doping with Fe and Al atoms can stabilize the Aun clusters.The highest occupied molecular orbital–lowest unoccupied molecular orbital(HOMO–LUMO) gaps,vertical ionization potentials and vertical electron affinities are also studied and compared with those of pure gold clusters.Magnetism calculations demonstrate that the magnetic moments of Fe Al Aun clusters each show a pronounced odd–even oscillation with the number of Au atoms.     

Probing structural and electronic properties of divalent metal Mgn+1 and SrMgn (n=2–12) clusters and their anions

Divalent metal clusters have received great attention due to the interesting size-induced nonmetal-to-metal transition and fascinating properties dependent on cluster size,shape,and doping.In this work,the combination of the CALYPSO code and density functional theory(DFT)optimization is employed to explore the structural properties of neutral and anionic Mg_n+1 and SrMgn(n=2-12)clusters.The results exhibit that as the atomic number of Mg increases,Sr atoms are more likely to replace Mg atoms located in the skeleton convex cap.By analyzing the binding energy,second-order energy difference and the charge transfer,it can be found the SrMg9 cluster with tower framework presents outstanding stability in a studied size range.Further,bonding characteristic analysis reveals that the stability of SrMg9 can be improved due to the strong s-p interaction among the atomic orbitals of Sr and Mg atoms.     

Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n = 1, 2, . . . , 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n = 4.     

First-principles calculations for titanium monoxide clusters TinO （n=1-9）

Based on the density-functional theory, this paper studies the geometric and magnetic properties of TinO （n=1-9） clusters. The resulting geometries show that the oxygen atom remains on the surface of clusters and does not change the geometry of Tin significantly. The binding energy, second-order energy differences with the size of clusters show that Ti7O cluster is endowed with special stability. The stability of TinO clusters is validated by the recent time-of-flight mass spectra. The total magnetic moments for TinO clusters with n=1-4, 8-9 are constant with 2 and drop to zero at n=5-7. The local magnetic moment and charge partition of each atom, and the density of states are discussed. The magnetic moment of the TinO is clearly dominated by the localized 3d electrons of Ti atoms while the oxygen atom contributes a very small amount of spin in TinO clusters.     

Magic Number Behaviour and Structures of Silicon Dioxide-Based Clusters

The lowest energy structures of （SiO2）nO2 duster skeletons with size from n = 2 to 12 is investigated theoretically by genetic algorithm. The calculations based on the Tsuneyuki-Tsukada Aoki Matsui （TTAM） and Flikkema- Bromley （FB） potentials give the same result： n = 4 and n = 8 are the magic numbers in the virtual （SiO2）nO2 cluster sequence. This conclusion is in agreement with the experimental observation on the [（SiO2）nO2H3]- cluster sequence. The comparison of the present results with those from the density-functional-theory calculations on （SiO2）nO2H4 shows that addition of II atoms to the O terminals of （SiO2）nO2 clusters to form the complex （SiO2）nO2H4 clusters has only minor influence on the relative energies and the structures of different isomers. This means that the magic behaviour of the dusters [（SiO2）nO2H3]^- （n=4,8） observed in our previous experiment is originated from the stability of the cluster skeletons （SiO2）nO2 （n = 4, 8） .     

Mobility of large clusters on a semiconductor surface:Kinetic Monte Carlo simulation results

The mobility of clusters on a semiconductor surface for various values of cluster size is studied as a function of temperature by kinetic Monte Carlo method. The cluster resides on the surface of a square grid. Kinetic processes such as the diffusion of single particles on the surface, their attachment and detachment to/from clusters, diffusion of particles along cluster edges are considered. The clusters considered in this study consist of 150–6000 atoms per cluster on average.A statistical probability of motion to each direction is assigned to each particle where a particle with four nearest neighbors is assumed to be immobile. The mobility of a cluster is found from the root mean square displacement of the center of mass of the cluster as a function of time. It is found that the diffusion coefficient of clusters goes as D = A(T)Nαwhere N is the average number of particles in the cluster, A(T) is a temperature-dependent constant and α is a parameter with a value of about-0.64 α -0.75. The value of α is found to be independent of cluster sizes and temperature values(170–220 K)considered in this study. As the diffusion along the perimeter of the cluster becomes prohibitive, the exponent approaches a value of-0.5. The diffusion coefficient is found to change by one order of magnitude as a function of cluster size.     

Order Parameter Hysteresis on the Complex Network

Collective synchronization is investigated on the small-world network （NW model）. The order parameter is introduced to measure the synchronization of phase. It is found that there are differences between the processes of synchronization and desynchronization. The dependence of order parameter on the coupling strength is shown like a hysteresis loop. The size of the loop demonstrates the non-monotonicity with the change of adding probability, and is relevant to the construction of the network. The area may be maximum, as the adding probability is equal to 0.4. This phenomenon indicates that the clusters in the network play an important role in the processes of synchronization and desynchronization.     

Structural and bonding properties of ScSi_n~-(n=2～6) clusters:photoelectron spectroscopy and density functional calculations

Anion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the electronic and structural properties of ScSi_n^- (n=2sim6) clusters and their neutrals. We find that the structures of ScSi_n^- are similar to those of Si_n+1^-. The most stable isomers of ScSi_n^- cluster anions and their neutrals are similar for n=2, 3 and 5 but different for n=4 and 6, indicating that the charge effect on geometry is size dependent for small scandium-silicon clusters. The low electron binding energy (EBE) tails observed in the spectra of ScSi_4,6^- can be explained by the existence of less stable isomers. A comparison between ScSi_n^- and VSi_n^- clusters shows the effects of metal size and electron configuration on cluster geometries.     

Structural,electronic, and magnetic properties of boron cluster anions doped with aluminum：BnAl-（2〈n〈9）

The geometrical structures, relative stabilities, electronic and magnetic properties of small BnAl-（2〈n〈9）clusters are systematicalyy investigated by using the first-principles density functional theory. The results show that the A1 atom prefers to reside either on the outer-side or above the surface, but not in the centre of the clusters in all of the most stable BnAl-（2〈n〈9） isomers and the one excess electron is strong enough to modify the geometries of some specific sizes of the neutral clusters. All the results of the analysis for the fragmentation energies, the second-order difference of energies, and the highest occupied-lowest unoccupied molecular orbital energy gaps show that B4A1- and B8A1- clusters each have a higher relative stability. Especially, the BsA1-cluster has the most enhanced chemical stability. Furthermore, both the local magnetic moments and the total magnetic moments display a pronounced oddeven oscillation with the number of boron atoms, and the magnetic effects arise mainly from the boron atoms except for the B7A1- and BgA1- clusters.     

Molecular dynamics simulations of jet breakup and ejecta production from a grooved Cu surface under shock loading

Large-scale non-equilibrium molecular dynamics simulations are performed to explore the jet breakup and ejecta production of single crystal Cu with a triangular grooved surface defect under shock loading. The morphology of the jet breakup and ejecta formation is obtained where the ejecta clusters remain spherical after a long simulation time. The effects of shock strength as well as groove size on the steady size distribution of ejecta clusters are investigated. It is shown that the size distribution of ejecta exhibits a scaling power law independent of the simulated shock strengths and groove sizes. This distribution, which has been observed in many fragmentation processes, can be well described by percolation theory.     

THERMAL STABILITY AND GRAIN GROWTH OF NANOCRYSTALLINE METAL SILVER

The nanocrystalline metal silver (n-Ag) with average grain size of 10 nm was synthesized by using an inert gas evaporation and in situ compacting technique. The thermal stability of grain size and grain growth caused by isothermally annealing heat treatment, as well as the thermal behavior during grain growth, have been studied. The results indicated that the thermal stability temperature of grain size is about 200℃. The grain growth depends upon the annealing temperature and exhibits threedifferent stages, i.e., slow, fast, and rapid growth stages, corresponding to the temperature ranges from 200℃ to 300℃, from 300℃ to 400℃ and above 400℃, respectively. An exothermal peak and an endothermal peak occur on the differential scanning calorimetriy (DSC) curve of n-Ag. The exothermal peak and the endothermal peak appear in the temperature range from 200℃ to 400℃, and from 400℃ to 660℃, respectively. The enthalpies calculated from the above two peaks depend on the compacting pressure. Further analyses indicated that the grain growth of n-Ag is related to the release of the surface energy of grains and the interracial energy, as well as the strain energy stored in the bulk samples induced by compacting process.     

Structural, electronic, and magnetic properties of boron cluster anions doped with aluminum: BnAl- (2≤n≤9)

The geometrical structures, relative stabilities, electronic and magnetic properties of small B n Al (2 ≤ n ≤ 9) clusters are systematically investigated by using the first-principles density functional theory. The results show that the Al atom prefers to reside either on the outer-side or above the surface, but not in the centre of the clusters in all of the most stable B n Al (2 ≤ n ≤ 9) isomers and the one excess electron is strong enough to modify the geometries of some specific sizes of the neutral clusters. All the results of the analysis for the fragmentation energies, the second-order difference of energies, and the highest occupied-lowest unoccupied molecular orbital energy gaps show that B 4 Al and B 8 Al clusters each have a higher relative stability. Especially, the B 8 Al cluster has the most enhanced chemical stability. Furthermore, both the local magnetic moments and the total magnetic moments display a pronounced odd-even oscillation with the number of boron atoms, and the magnetic effects arise mainly from the boron atoms except for the B 7 Al and B 9 Al clusters.     

Geometries,stabilities, and electronic properties analysis in In_nNi~((0,±1)) clusters: Molecular modeling and DFT calculations

Density functional theory(DFT) with the B3 LYP method and the SDD basis set is selected to investigate In_nNi,In_nNi~-, and In_nNi~+ (n = 1–14) clusters. For neutral and charged systems, several isomers and different multiplicities are studied with the aim to confirm the most stable structures. The structural evolution of neutral, cationic, and anionic In_nNi clusters, which favors the three-dimensional structures for n = 3–14. The main configurations of the In_nNi isomers are not affected by adding or removing an electron, the order of their stabilities is also nearly not affected. The obtained binding energy exhibits that the Ni-doped In_(13) cluster is the most stable species of all different sized clusters. The calculated fragmentation energy and the second-order energy difference as a function of the cluster size exhibit a pronounced even–odd alternation phenomenon. The electronic properties including energy gap(E_g), adiabatic electron affinity(AEA), vertical electron detachment energy(VDE), adiabatic ionization potential energy(AIP), and vertical ionization potential energy(VIP) are studied. The total magnetic moments show that the different magnetic moments depend on the number of the In atoms for charged In_nNi. Additionally, the natural population analysis of In_nNi~((0,±1)clusters is also discussed.     

Interaction of intense laser pulses with hydrogen atomic clusters

The interaction between intense femtosecond laser pulses and hydrogen atomic clusters is studied by a simplified Coulomb explosion model. The dependences of average proton kinetic energy on cluster size, pulse duration, laser intensity and wavelength are studied respectively. The calculated results indicate that the irradiation of a femtosecond laser of longer wavelength on hydrogen atomic clusters may be a simple, economical way to produce highly kinetic hydrogen ions. The phenomenon suggests that the irradiation of femtosecond laser of longer wavelength on deuterium atomic clusters may be easier than that of shorter wavelength to drive nuclear fusion reactions. The product of the laser intensity and the squared laser wavelength needed to make proton energy saturated as a function of the squared cluster radius is also investigated. The proton energy distribution calculated is also shown and compared with the experimental data. Our results are in agreement with the experimental results fairly well.     

Energy and structure of copper clusters （n=70-150） studied by the Monte Carlo computer simulation

The structure and binding energy of copper clusters of the size range 70 to 150 were studied by using the embeddedatom method. The stability of the structure of the clusters was studied by calculating the average binding energy per atom, first difference energy and second difference energy of copper cluster. Most of the copper clusters of the size n=70-150 adopt an icosahedral structure. The results show that the trends are in agreement with theoretic prediction for copper clusters. The most stable structures for copper clusters are found at n=77, 90, 95, 131, 139.