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Probing Structure, Thermochemistry, Electron Affinity and Magnetic Moment of Dysprosium-doped Silicon Clusters DySi_n(n = 3~10) and Their Anions with Double-hybrid Density Functional Theory 被引量:1
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作者 宁红梅 顾晏松 +1 位作者 程琳 杨桔材 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2018年第6期854-870,共17页
The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity(AEA), vertical detachment energy(VDE), simulated photoelectron spectroscopy, HOMO-LUMO gap, charge ... The equilibrium geometries, electronic structures and electronic properties including adiabatic electron affinity(AEA), vertical detachment energy(VDE), simulated photoelectron spectroscopy, HOMO-LUMO gap, charge transfer, and magnetic moment for DySi_n(n = 3~10) clusters and their anions were systematically investigated by using the ABCluster global search technique combined with the B3 LYP and B2 PLYP density functional methods. The results showed that the lowest energy structure of neutral DySi_n(n = 3~10) can be regarded as substituting a Si atom of the ground state structure of Si_(n+1) with a Dy atom. For anions, the extra electron effect on the structure is significant. Starting from n = 6, the lowest energy structures of DySi_n~?(n = 3~10) differ from those of neutral. The ground state is quintuplet electronic state for DySi_n(n = 3~10) excluding DySi_4 and DySi_9, which is a septet electronic state. For anions, the ground state is a sextuplet electronic state. The reliable AEA and VDE of DySi_n(n = 3~10) are reported. Analyses of HOMO-LUMO gaps indicated that doping Dy atom to silicon clusters can improve significantly their photochemical reactivity, especially for DySi_9. Analyses of NPA revealed that the 4 f electrons of Dy in DySi_4, DySi_9, and DySi_n~? with n = 4 and 6~10 participate in bonding. That is, DySi_nbelongs to the AB type. The 4 f electrons of Dy atom provide substantially the total magnetic moments for DySi_n and their anions. The dissociation energies of Ln(Ln = Pr, Sm, Eu, Gd, Ho, and Dy) fromLn Sin and their anions were evaluated to examine the relative stabilities. 展开更多
关键词 dysprosium-doped silicon clusters the ground state structure dissociation energy electronic property
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Structural and bonding properties of ScSi_n^-(n=2~6) clusters:photoelectron spectroscopy and density functional calculations 被引量:1
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作者 许洪光 吴苗苗 +2 位作者 张增光 孙强 郑卫军 《Chinese Physics B》 SCIE EI CAS CSCD 2011年第4期235-242,共8页
Anion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the electronic and structural properties of ScSin (n = 2 - 6) clusters and their neutrals. We find that the structur... Anion ion photoelectron spectroscopy and density functional theory (DFT) are used to investigate the electronic and structural properties of ScSin (n = 2 - 6) clusters and their neutrals. We find that the structures of ScSin^- are similar to those of Sin+1^-. The most stable isomers of ScSin^- 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 scandiumsilicon clusters. The low electron binding energy (EBE) tails observed in the spectra of ScSi4,6^- can be explained by the existence of less stable isomers. A comparison between ScSin and VSin clusters shows the effects of metal size and electron configuration on cluster geometries. 展开更多
关键词 PHOTOELECTRON density functional theory metal-doped silicon clusters
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First-Principles Calculations for Structures and Melting Temperature of Si6 Clusters
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作者 白玉林 陈向荣 +2 位作者 周晓林 程晓洪 杨向东 《Chinese Physics Letters》 SCIE CAS CSCD 2006年第8期2281-2284,共4页
We investigate the structures and the melting temperature of the Si6 cluster by using the first-principles pseudopotential method in real space and Langevin molecular dynamics. It is shown that the ground structure of... We investigate the structures and the melting temperature of the Si6 cluster by using the first-principles pseudopotential method in real space and Langevin molecular dynamics. It is shown that the ground structure of the Si6 cluster is a square bipyramid, and the corresponding melting temperature is about 1923 K. In the heating procedure, the structures of the Si6 cluster change from high symmetry structures containing 5-8 bonds, via prolate structures containing 3-4 bonds, to oblate structures containing 1-2 bonds. 展开更多
关键词 SMALL silicon clusters SMALL SULFUR clusters MOLECULAR-DYNAMICS SIMULATION BEHAVIOR TRANSITION
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A Silicon Cluster Based Single Electron Transistor with Potential Room-Temperature Switching
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作者 白占斌 刘翔凯 +5 位作者 连震 张康康 王广厚 史夙飞 皮孝东 宋凤麒 《Chinese Physics Letters》 SCIE CAS CSCD 2018年第3期71-74,共4页
We demonstrate the fabrication of a single electron transistor device based on a single ultra-small silicon quantum dot connected to a gold break junction with a nanometer scale separation. The gold break junction is ... We demonstrate the fabrication of a single electron transistor device based on a single ultra-small silicon quantum dot connected to a gold break junction with a nanometer scale separation. The gold break junction is created through a controllable electromigration process and the individual silicon quantum dot in the junction is deter- mined to be a Si 170 cluster. Differential conductance as a function of the bias and gate voltage clearly shows the Coulomb diamond which confirms that the transport is dominated by a single silicon quantum dot. It is found that the charging energy can be as large as 300meV, which is a result of the large capacitance of a small silicon quantum dot (-1.8 nm). This large Coulomb interaction can potentially enable a single electron transistor to work at room temperature. The level spacing of the excited state can be as large as 10meV, which enables us to manipulate individual spin via an external magnetic field. The resulting Zeeman splitting is measured and the g factor of 2.3 is obtained, suggesting relatively weak electron-electron interaction in the silicon quantum dot which is beneficial for spin coherence time. 展开更多
关键词 QDS A silicon Cluster Based Single Electron Transistor with Potential Room-Temperature Switching
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Influence of silicon cluster on epitaxial growth of silicon carbide 被引量:1
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作者 LI ZheYang LI Yun +1 位作者 CHEN Chen HAN Pin 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS 2011年第9期1579-1582,共4页
Precursor concentration dependences of growth rate, doping concentration and surface morphology have been investigated in the epitaxial growth of 4H-SiC(0001) epilayers with horizontal hot-wall CVD system using vari... Precursor concentration dependences of growth rate, doping concentration and surface morphology have been investigated in the epitaxial growth of 4H-SiC(0001) epilayers with horizontal hot-wall CVD system using various precursor concentrations under constant C/Si ratio. Form the experimental data it is found that silicon cluster which is formed through gas phase nucleation plays an important role in controlling the doping concentration and epitaxial growth rate of the silicon carbide. It was observed that the concentration of silicon clusters cannot reach the equilibrium value in the process by using a low Sill4 concentration, and this phenomenon has not been reported by others. 展开更多
关键词 4H-SIC horizontal hot-wall CVD C/Si ratio growth rate doping concentration silicon cluster
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