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1.
In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC4H3X ( 1 X ), SiC4H2X2 ( 2 X ), SiC4HX3 ( 3 X ), and SiC4X4 ( 4 X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔEs-t, a possible indication of stability), and band gap (ΔEH-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 X > 1 X > 3 X > 4 X . Precedence of 2 X over 1 X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 I and 4 F . The trend of divalent angle () for each X is 4 X > 1 X > 3 X > 2 X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔEs-t and ΔEH-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry. 相似文献
2.
采用交流法测量大功率商用钛酸钡(BT)陶瓷加热器的电阻和加热功率随温度的变化关系.结果显示,BT陶瓷的电导特性在80℃附近出现了明显的转变,从低温时的极化子跳跃导电转变为高温时的能带导电,此时,电阻出现极小值,而加热功率出现极大值. 相似文献
3.
Q. Sun Q. Wang X.G. Gong V. Kumar Y. Kawazoe 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(1):77-81
We report results of the atomic and electronic structures of Al7C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is
found to be the one in which carbon atom occupies an interstitial position in Al7 cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al7C- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al7C- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al7N which has the same number of valence electrons as in Al7C- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al7N)2 to study interaction between magic clusters.
Received 28 July 2001 相似文献
4.
A new speckle shearing interferometer with simple setup is proposed. The interferometer can be converted easily from a speckle referenced speckle pattern interferometer into a speckle shearing interferometer and vice versa. A beamsplitter and a mirror are used to generate the shear. The amount of shear can be adjusted by simply rotating the mirror. The costs involved are low and it is particularly useful for fast inspection in non-destructive testing of structural integrity. Both the theoretical studies of the method of measurement and the experimental results are presented. 相似文献
5.
An assignment of the near-infrared bands in the 600–800 nm spectral region observed in magnetic circular dichroism (MCD)
spectra of high-spin ferrous haemoproteins is presented. The assignment is based on a relative energy level scheme for iron
d-electrons, a comparison of predicted and measured temperature dependences of MCD intensity, a sign of MCD bands and a group
theoretical analysis of allowed transitions. The proposed assignment is consistent with the ∼15-nm red shift of the ∼760 nm
band on breakage of the Fe-His bond in deoxy-myoglobin at low pH, with low-temperature photolysis experiments available for
CO complexes of several haemoproteins. In accordance with the observations, the intensity of the MCD bands for proteins with
a sulphur anion of cysteine as proximal haemligand (cytochrome P450 and chloroperoxidase) is predicted to be diminished by
at least one order of magnitude compared to that for proteins with an imidazole of a histidine as a protein-derived haemligand
(i.e. myoglobin, haemoglobin and horseradish peroxidase).
Received: 4 February 1997 / Accepted: 1 May 1997 相似文献
6.
Robert J. Rubin 《Journal of statistical physics》1991,65(5-6):1207-1216
A one-dimensional lattice random walk in the presence ofm equally spaced traps is considered. The step length distribution is a symmetric exponential. An explicit analytic expression is obtained for the probability that the random walk will be trapped at thejth trapping site. 相似文献
7.
Electronic properties of model quantum-dot structures in zero and finite magnetic fields 总被引:1,自引:0,他引:1
H. Saarikoski E. Räsänen S. Siljamäki A. Harju M.J. Puska R.M. Nieminen 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,26(2):241-252
We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral
dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional
theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method.
The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions
which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic
field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability
of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained
for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking
solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed.
Received 16 October 2001 and Received in final form 17 January 2002 相似文献
8.
Tunable properties of light propagation in photonic crystal fibers filled with liquid crystals, called photonic liquid crystal
fibers (PLCFs) are presented. The propagation properties of PLCFs strongly depend on contrast between refractive indices of
the solid core (pure silica glass) and liquid crystals (LCs) filing the holes of the fiber. Due to relatively strong thermo-optical
effect, we can change the refractive index of the LC by changing its temperature. Numerical analysis of light propagation
in PLCF, based on two simulation methods, such as finite difference (FD) and multipole method (MM) is presented. The numerical
results obtained are in good agreement with our earlier experimental results presented elsewhere [1]. 相似文献
9.
Makoto Sakata Takafumi Itsubo Yutakata Moritomo Yasuo Ohishi 《Journal of Physics and Chemistry of Solids》2004,65(12):1973-1976
The experimental and analytical method of the high-pressure powder experiment at BL10XU, SPring-8, is described. There is no doubt that BL10XU must be one of the most appropriate beam lines for high pressure X-ray diffraction experiment taking advantage of third generation synchrotron source. As an example of the advanced charge density study under high pressure, the structural change of Cs2Au2Br6 by applying pressure is studied by Rietveld/MEM analysis. It reveals that the structural change of Cs2Au2Br6 by applying pressure occurs basically at electron level, such as valence state change and chemical bonding, which may be called the electronic phase transition. 相似文献
10.
E. S. Dy H. Kasai 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,41(2):241-245
We study the interaction between tin(II) porphyrin (SnPor) with platinum and
non-precious Group 8B metals (iron, cobalt and nickel) by density functional
theory and discuss the electronic properties of the resulting products. We
also model the interaction of the resulting compounds with water where
applicable. Our studies indicate that, SnPor-Ni possesses electronic
properties similar to SnPor-Pt, suggesting that it may possess similar
photocatalytic properties for reduction reactions, such as converting water
to hydrogen gas. 相似文献