Study of Quantitative and Qualitative Characteristics of Nickel Clusters and Semiconductor Structures

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.

Electronic Structure of the Clusters Containing Oxygen in Ni

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.

Quantum Chemical Study on Geometry and Property of Cluster Ni_4P

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）.

Synergic catalysis of W and Ni originating from substitution of trivacant phosphotungstate for the selective oxidation of aniline to azoxybenzene

Partial substitution of polyoxometalate(POM)is an efficient route to modulate the catalytic property of maternal POM.In this work,a new Keggin type POM involving{Ni 6}cluster,{[Ni(H_(2) O)_(2)(Dach)_(2)][Ni(Dach)_(2)]_(2)}{[Ni_(6)Cl(μ-OH)_(3)(H_(2) O)(Dach)_(3)(WO_(4))(PW9 O_(3)_(4))][Ni_(6)(μ-OH)_(3)(H_(2) O)_(2)(Dach)_(3)(WO_(4))(PW9 O_(3)_(4))]}Cl·27H_(2) O,(1,Dach=1,2-diaminocyclohexane)was synthesized.Compounds 1 shows excellent catalytic performance in the selective oxidation of aniline to azoxybenzene(AOB)in water.The apparently different results from that with the matrix{PW 9 O_(3)_(4)}({PW9})suggest the successful regulation of the catalytic property of{PW9}by the introduction of the{Ni6}cluster into the skeleton.The experimental results indicate that the highlighted performance of 1 is contributed by the synergy of W and Ni sites,which are respectively responsible for the oxidation and condensation steps in the production of AOB.The good selectivity to AOB is essentially attributed to the effective modulation of the reaction rates of oxidation and condensation steps by W and Ni sites,respectively.