With the concept of super-atom, first principles calculations propose a new type of super stable cage clusters AlnH3n that are much more energetic stable than the well established clusters, AlnHn+2. In the new cluste...With the concept of super-atom, first principles calculations propose a new type of super stable cage clusters AlnH3n that are much more energetic stable than the well established clusters, AlnHn+2. In the new clusters, the aluminum core-frame acts as a super-atom with n vertexes and 2n A1-A1 edges, which allow to adsorb n hydrogen atoms at the top-site and 2n at the bridge-site. Using Al12H36 as the basic unit, stable chain structures, (Al12H36)m, have been constructed following the same connection mechanism as for (A1H3)n linear polymeric structures. Apart from high hydrogen percentage per molecule, calculations have shown that these new clusters possess large heat of formation values and their combustion heat is about 4.8 times of the methane, making them a promising high energy density material.展开更多
The helium atom confined by a non-impenetrable spherical box, i.e., a spherical Gaussian potential well which possesses finite height and range, is studied employing the exact diagonalization method. Total energies of...The helium atom confined by a non-impenetrable spherical box, i.e., a spherical Gaussian potential well which possesses finite height and range, is studied employing the exact diagonalization method. Total energies of the ground and three low-excited states are obtained as a function of the confined potential radii. We find that the confinement may cause accidental degeneracies between levels with different low-excited states and the inversion of the energy values. The results for the three-dimensional spherical potential well and the two-dimensional disc-like potential well are compared with each other: in general, the energies of the states decrease and the energy intervals between states increase with the reduction of the space dimensions.展开更多
A scheme is presented for generating entangled states for two three-level atoms in a cavity. In the scheme two atoms simultaneously interact with a cavity mode with a small detuning. Thus, the operation time is very ...A scheme is presented for generating entangled states for two three-level atoms in a cavity. In the scheme two atoms simultaneously interact with a cavity mode with a small detuning. Thus, the operation time is very short, which is important in view of decoherence.展开更多
An in situ heating system was built for the Auger electron spectroscopy to investigate the thermal effect of Auger lines. A GaN sample was studied in this system. The kinetic energy of Ga LMM and MVV Auger lines were ...An in situ heating system was built for the Auger electron spectroscopy to investigate the thermal effect of Auger lines. A GaN sample was studied in this system. The kinetic energy of Ga LMM and MVV Auger lines were observed to shift negatively with temperature increasing. By using ab initio calculation, the theoretical Ga MVV Auger line shape was fit, which well reflects the inner property of the line. The Auger shift with heating is related with the valence electron rearrangement in the thermal expansion of the local bonds.展开更多
We prepare oligothymonucleic acid (OTA) functionalized polyethylene (PE) film and evaluate its selective removal ability of mercury ions at ultra-low levels in aqueous solution. The selective binding of OTA with mercu...We prepare oligothymonucleic acid (OTA) functionalized polyethylene (PE) film and evaluate its selective removal ability of mercury ions at ultra-low levels in aqueous solution. The selective binding of OTA with mercury ions is confirmed by fluorescence in situ hybridization (FISH). The quantitative results via cold-vapor atomic fluorescence spectrometry (CVAFS) indicate that OTA-functionalized PE film is able to remove mercury ions at the sub-ppb level selectively from aqueous solution, even with the coexistence of other metal ions at concentrations 250-fold or higher than that of mercury.展开更多
The electronic structure characters are calculated for the Zn1-∞MxO alloys with some Zn atoms in ZnO substituted by 3d transition-metal atoms (M), in order to find out which of these alloys could provide an interme...The electronic structure characters are calculated for the Zn1-∞MxO alloys with some Zn atoms in ZnO substituted by 3d transition-metal atoms (M), in order to find out which of these alloys could provide an intermediate band material used for fabricating high efficiency solar cell. Especially, among of these alloys, the electronic structure character and optical performance of Zn1-xCr∞ 0 alloys clearly show an intermediate band filled partially and isolated from the VB and the CB in energy band structure of ZnO host, and the intermediate band characters can be preserved with increasing Cr concentrations no more than 8.33% in Zn1-xCrxO alloys, at the same time, the ratio 0.52 of Eg^FC to EVE in Zn1-xCrxO, (x = 4.16%) alloy is closest to the optimal ratio of 0,57. Besides, compared to the ZnO, the optical absorption does indicate a great improved absorption below the calculated band gap of the ZnO and an enhancement of the optical absorption in the whole solar spectral energy range.展开更多
基金This work was supported by the Swedish Research Council, Swedish National Infrastructure for Computing, the National Natural Science Foundation of China (No.10534010 and No.20925311), the Funda-mental Research Funds for the Central Universities (No.201103255), and the China Scholarship Council.
文摘With the concept of super-atom, first principles calculations propose a new type of super stable cage clusters AlnH3n that are much more energetic stable than the well established clusters, AlnHn+2. In the new clusters, the aluminum core-frame acts as a super-atom with n vertexes and 2n A1-A1 edges, which allow to adsorb n hydrogen atoms at the top-site and 2n at the bridge-site. Using Al12H36 as the basic unit, stable chain structures, (Al12H36)m, have been constructed following the same connection mechanism as for (A1H3)n linear polymeric structures. Apart from high hydrogen percentage per molecule, calculations have shown that these new clusters possess large heat of formation values and their combustion heat is about 4.8 times of the methane, making them a promising high energy density material.
基金The project supported by National Natural Science Foundation of China under Grant No.10475021
文摘The helium atom confined by a non-impenetrable spherical box, i.e., a spherical Gaussian potential well which possesses finite height and range, is studied employing the exact diagonalization method. Total energies of the ground and three low-excited states are obtained as a function of the confined potential radii. We find that the confinement may cause accidental degeneracies between levels with different low-excited states and the inversion of the energy values. The results for the three-dimensional spherical potential well and the two-dimensional disc-like potential well are compared with each other: in general, the energies of the states decrease and the energy intervals between states increase with the reduction of the space dimensions.
基金The project supported by Fok Ying Tung Education Foundation under Grant N0. 81008, National Natural Science Foundation of China under Grant Nos. 60008003 and 10225421, and Funds from Fuzhou University
文摘A scheme is presented for generating entangled states for two three-level atoms in a cavity. In the scheme two atoms simultaneously interact with a cavity mode with a small detuning. Thus, the operation time is very short, which is important in view of decoherence.
基金The author would like to express thanks to Professor Jun-yong Kang and Dr. Duan-jun Cai for their valuable discussions. This work was partly supported by the National Nature Science Foundation of China (No.60206030, No.10134030 and No.69976023) and the Natural Science Found of Xiamen University (No.B200337).
文摘An in situ heating system was built for the Auger electron spectroscopy to investigate the thermal effect of Auger lines. A GaN sample was studied in this system. The kinetic energy of Ga LMM and MVV Auger lines were observed to shift negatively with temperature increasing. By using ab initio calculation, the theoretical Ga MVV Auger line shape was fit, which well reflects the inner property of the line. The Auger shift with heating is related with the valence electron rearrangement in the thermal expansion of the local bonds.
基金supported by National Natural Science Foundation of China(11175234, 11105210)the Knowledge Innovation Program of the Chinese Academy of Sciences (XDA02040300, KJCX2-YW-N49)Shanghai Municipal Commission for Science and Technology (10ZR1436700,11ZR1445400)
文摘We prepare oligothymonucleic acid (OTA) functionalized polyethylene (PE) film and evaluate its selective removal ability of mercury ions at ultra-low levels in aqueous solution. The selective binding of OTA with mercury ions is confirmed by fluorescence in situ hybridization (FISH). The quantitative results via cold-vapor atomic fluorescence spectrometry (CVAFS) indicate that OTA-functionalized PE film is able to remove mercury ions at the sub-ppb level selectively from aqueous solution, even with the coexistence of other metal ions at concentrations 250-fold or higher than that of mercury.
基金Supported by the State Key Program for Basic Research of China under Grant No.2006CB921803Project of High Technology Research&Development of China(Project No.2007AA03Z404)+1 种基金National Natural Science Foundation of China under Grant Nos.61274058,60990312,and 61025020Natural Science Foundation of Anhui Province under Grant No.1208085QF116
文摘The electronic structure characters are calculated for the Zn1-∞MxO alloys with some Zn atoms in ZnO substituted by 3d transition-metal atoms (M), in order to find out which of these alloys could provide an intermediate band material used for fabricating high efficiency solar cell. Especially, among of these alloys, the electronic structure character and optical performance of Zn1-xCr∞ 0 alloys clearly show an intermediate band filled partially and isolated from the VB and the CB in energy band structure of ZnO host, and the intermediate band characters can be preserved with increasing Cr concentrations no more than 8.33% in Zn1-xCrxO alloys, at the same time, the ratio 0.52 of Eg^FC to EVE in Zn1-xCrxO, (x = 4.16%) alloy is closest to the optimal ratio of 0,57. Besides, compared to the ZnO, the optical absorption does indicate a great improved absorption below the calculated band gap of the ZnO and an enhancement of the optical absorption in the whole solar spectral energy range.