The stable structures and energies of Ni clusters were investigated using particle swarm optimization(PSO)combined with simulated annealing(SA).Sutton-Chen many-body potential was used in describing the interatomic in...The stable structures and energies of Ni clusters were investigated using particle swarm optimization(PSO)combined with simulated annealing(SA).Sutton-Chen many-body potential was used in describing the interatomic interactions.The simulation results indicate that the structures of Ni clusters are icosahedral-like and binding energy per atom tends to approach that of bulk materials when the atoms number increases.The stability of Ni clusters depends not only on size but also on symmetrical characterization.The structure stability of Nin clusters increases with the increase of total atom number n.It is also found that there exists direct correlation between stability and geometrical structures of the clusters,and relatively higher symmetry clusters are more stable.From the results of the second difference in the binding energy,the clusters at n=3 is more stable than others,and the magic numbers effect is also found.展开更多
The possibility of building of clusters of impurity atoms of Ni in silicon and controlling their parameters is currently investigated in the present research article. Our group develops a special technique for doping,...The possibility of building of clusters of impurity atoms of Ni in silicon and controlling their parameters is currently investigated in the present research article. Our group develops a special technique for doping, the so-called “low-temperature doping” of semiconductors. This method of doping is based upon the diffusion process which is carried out in stages by gradually increasing temperature ranging from room temperature to the diffusion temperature.展开更多
A series of clusters Ni4P are designed to simulate the amorphous alloy Ni80P20. After the cluster models are computed by DFT, several stable structures are gained. Their geometric, electronic and catalytic properties ...A series of clusters Ni4P are designed to simulate the amorphous alloy Ni80P20. After the cluster models are computed by DFT, several stable structures are gained. Their geometric, electronic and catalytic properties have been analyzed and discussed. It is proved that cluster Ni4P can reflect the amorphous alloy Ni80P20 very well from the geometry parameters. We find the deformed triangle dipyramid with quadruplet state （configuration 1^（4）） is the most stable structure for cluster Ni4P, which is the most possible local structure in amorphous alloy Ni80P20. And the transition energy between two isomers with the same multiple state is higher than the one with the different. Bond Ni-P plays a very important role in offering the system stability for cluster Ni4E P is the electron donor, and Ni is the accepter in cluster Ni4P, which is in accordance with the experiment results. The 3d orbital populations and Fermi levels of clusters Ni4 have been decreased with the addition of atom E Based on the research of Fermi levels of clusters Ni4P to approach the Fermi level of H2 and their density of state （DOS）, the highest catalytic active property in cluster Ni4P is owned to configuration 1^（4）.展开更多
Starting from the configuration full optimized by Genetic Algorithm (GA), the melting behaviors of Binary Ni 13-xAl x(x=0 to 13) clusters have been investigated by Monte Carlo (MC) simulations with Metropolis algorith...Starting from the configuration full optimized by Genetic Algorithm (GA), the melting behaviors of Binary Ni 13-xAl x(x=0 to 13) clusters have been investigated by Monte Carlo (MC) simulations with Metropolis algorithm with a n-body Gupta potential. In contrast to bulk, these clusters have smeared first order transitions occurring over a range of temperature. The melting temperature T m calculated from Lindemann’s criterion vary drastically with concentrations x. For most clusters studied, the average energy per atom E, the relative root-mean-square (rms) bond length fluchuation δ and the heat capacity C per atom related to the energy fluctuation of the system change with temperature in the transition region in manners differing from LJ and alkali metal clusters. For Ni 12Al, Ni 7Al 6, Ni 6Al 7, Ni 5Al 8 clusters, there are behaviors characteristic of magic number in C, which do not exist in the pure TM clusters.展开更多
Ni/Co bimetallic nano-cluters have been prepared from the aqueous solution byreducing their corresponding metal salts under suitable conditions. The experimental conditionsincluding the type and concentration of prote...Ni/Co bimetallic nano-cluters have been prepared from the aqueous solution byreducing their corresponding metal salts under suitable conditions. The experimental conditionsincluding the type and concentration of protective agent, feeding order and the pH of the solutionthat influence the average particle size have been studied in detail. Transmission electronmicroscopy (TEM) indicates that the shape of those bimetallic nano-cluster particles is spheroid.The alloy structure has been shown by X-ray powder diffraction (XRD). The X-ray photoelectronspectroscopic (XPS) data have confirmed that the nickel and cobalt in the bimetallic nano-clustersare in the zero-valence state.展开更多
The electronic structure of the clusters containing oxygen, the stacking fault and the complex in the transition metal Ni are calculated by the multiple-scattering Xa method. Energy levels,density of states and transf...The electronic structure of the clusters containing oxygen, the stacking fault and the complex in the transition metal Ni are calculated by the multiple-scattering Xa method. Energy levels,density of states and transfer of charge are obtained. Based on the calculation and analysis,the influences of impurity oxygen and structure defect on the electronic structure of the clusters are discussed, and it is found that the local Ni-o cluster with the interstitial oxygen is a stable atomic configuration.展开更多
The purpose of the present work is to study the NiO cluster formation in Ni3Al alloys by field ion microscope and atom probe (AP-FIM). A polycrystal Ni3Al (B-doped) was heat-treated in atmospheres, the surface adsorpt...The purpose of the present work is to study the NiO cluster formation in Ni3Al alloys by field ion microscope and atom probe (AP-FIM). A polycrystal Ni3Al (B-doped) was heat-treated in atmospheres, the surface adsorption of air (hydrogen, oxygen) moisture etc.) occured on the Ni3Al surface and then these absorbents diffused into the interior of alloy through groin boundaries. AP-FIM studies found that the NiO and AlO clusters appeared in the local regions and amount of NiO clusters is much more than that of AlO. Moreover the hydrogen was simultaneously detected in the identical region.These results provided an experimental evidence that the formation of NiO and AlO clusters is the result of reaction of Ni (or Al) with residual moisture in Ni3Al, i.e. Ni+H2 O→NiO+2H. But the samples of B-free Ni3Al and B-doped single crystal Ni3Al have low concentration of NiO and H. This result shows that the diffusion of H2O molecule was promoted by genie boundaries containing boron. In addition, the boron suppresses environmental emvironmental was discussed, which suggested that the formation of Ni-O bonding has influence on bonding character of Ni-Al atoms and benefits the ductility of alloy.展开更多
基金Project(60371046)supported by the National Natural Science Foundation of China
文摘The stable structures and energies of Ni clusters were investigated using particle swarm optimization(PSO)combined with simulated annealing(SA).Sutton-Chen many-body potential was used in describing the interatomic interactions.The simulation results indicate that the structures of Ni clusters are icosahedral-like and binding energy per atom tends to approach that of bulk materials when the atoms number increases.The stability of Ni clusters depends not only on size but also on symmetrical characterization.The structure stability of Nin clusters increases with the increase of total atom number n.It is also found that there exists direct correlation between stability and geometrical structures of the clusters,and relatively higher symmetry clusters are more stable.From the results of the second difference in the binding energy,the clusters at n=3 is more stable than others,and the magic numbers effect is also found.
文摘The possibility of building of clusters of impurity atoms of Ni in silicon and controlling their parameters is currently investigated in the present research article. Our group develops a special technique for doping, the so-called “low-temperature doping” of semiconductors. This method of doping is based upon the diffusion process which is carried out in stages by gradually increasing temperature ranging from room temperature to the diffusion temperature.
文摘A series of clusters Ni4P are designed to simulate the amorphous alloy Ni80P20. After the cluster models are computed by DFT, several stable structures are gained. Their geometric, electronic and catalytic properties have been analyzed and discussed. It is proved that cluster Ni4P can reflect the amorphous alloy Ni80P20 very well from the geometry parameters. We find the deformed triangle dipyramid with quadruplet state （configuration 1^（4）） is the most stable structure for cluster Ni4P, which is the most possible local structure in amorphous alloy Ni80P20. And the transition energy between two isomers with the same multiple state is higher than the one with the different. Bond Ni-P plays a very important role in offering the system stability for cluster Ni4E P is the electron donor, and Ni is the accepter in cluster Ni4P, which is in accordance with the experiment results. The 3d orbital populations and Fermi levels of clusters Ni4 have been decreased with the addition of atom E Based on the research of Fermi levels of clusters Ni4P to approach the Fermi level of H2 and their density of state （DOS）, the highest catalytic active property in cluster Ni4P is owned to configuration 1^（4）.
基金supported by the nationa1 Natural Science Foundation of china(No.2980210).
文摘Starting from the configuration full optimized by Genetic Algorithm (GA), the melting behaviors of Binary Ni 13-xAl x(x=0 to 13) clusters have been investigated by Monte Carlo (MC) simulations with Metropolis algorithm with a n-body Gupta potential. In contrast to bulk, these clusters have smeared first order transitions occurring over a range of temperature. The melting temperature T m calculated from Lindemann’s criterion vary drastically with concentrations x. For most clusters studied, the average energy per atom E, the relative root-mean-square (rms) bond length fluchuation δ and the heat capacity C per atom related to the energy fluctuation of the system change with temperature in the transition region in manners differing from LJ and alkali metal clusters. For Ni 12Al, Ni 7Al 6, Ni 6Al 7, Ni 5Al 8 clusters, there are behaviors characteristic of magic number in C, which do not exist in the pure TM clusters.
基金This work was supported in part by the project of KJCXGC-01 of Northwest Normal University the Joint Program between the Educational Committee and the Economic Trade Committee of Gansu Province, China (CX-04).]
文摘Ni/Co bimetallic nano-cluters have been prepared from the aqueous solution byreducing their corresponding metal salts under suitable conditions. The experimental conditionsincluding the type and concentration of protective agent, feeding order and the pH of the solutionthat influence the average particle size have been studied in detail. Transmission electronmicroscopy (TEM) indicates that the shape of those bimetallic nano-cluster particles is spheroid.The alloy structure has been shown by X-ray powder diffraction (XRD). The X-ray photoelectronspectroscopic (XPS) data have confirmed that the nickel and cobalt in the bimetallic nano-clustersare in the zero-valence state.
文摘The electronic structure of the clusters containing oxygen, the stacking fault and the complex in the transition metal Ni are calculated by the multiple-scattering Xa method. Energy levels,density of states and transfer of charge are obtained. Based on the calculation and analysis,the influences of impurity oxygen and structure defect on the electronic structure of the clusters are discussed, and it is found that the local Ni-o cluster with the interstitial oxygen is a stable atomic configuration.
基金The National Natural Science Foundation of China!(Grant No. 59831020)
文摘The purpose of the present work is to study the NiO cluster formation in Ni3Al alloys by field ion microscope and atom probe (AP-FIM). A polycrystal Ni3Al (B-doped) was heat-treated in atmospheres, the surface adsorption of air (hydrogen, oxygen) moisture etc.) occured on the Ni3Al surface and then these absorbents diffused into the interior of alloy through groin boundaries. AP-FIM studies found that the NiO and AlO clusters appeared in the local regions and amount of NiO clusters is much more than that of AlO. Moreover the hydrogen was simultaneously detected in the identical region.These results provided an experimental evidence that the formation of NiO and AlO clusters is the result of reaction of Ni (or Al) with residual moisture in Ni3Al, i.e. Ni+H2 O→NiO+2H. But the samples of B-free Ni3Al and B-doped single crystal Ni3Al have low concentration of NiO and H. This result shows that the diffusion of H2O molecule was promoted by genie boundaries containing boron. In addition, the boron suppresses environmental emvironmental was discussed, which suggested that the formation of Ni-O bonding has influence on bonding character of Ni-Al atoms and benefits the ductility of alloy.
