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21.
22.
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
23.
During the course of our investigation of the electron transfer properties of some redox species through highly hydrophobic
long chain alkanethiol molecules on gold in aqueous and non-aqueous solvents, we obtained some intriguing results such as
unusually low interfacial capacitance, very high values of impedance and film resistance, all of which pointed to the possible
existence of a nanometer size interfacial gap between the hydrophobic monolayer and aqueous electrolyte. We explain this phenomenon
by a model for the alkanethiol monolayer—aqueous electrolyte interface, in which the extremely hydrophobic alkanethiol film
repels water molecules adjacent to it and in the process creates a shield between the monolayer film and water. This effectively
increases the overall thickness of the dielectric layer that is manifested as an abnormally low value of interfacial capacitance.
This behaviour is very much akin to the ‘drying transition’ proposed by Lum, Chandler and Weeks in their theory of length
scale dependent hydrophobicity. For small hydrophobic units consisting of apolar solutes, the water molecules can reorganize
around them without sacrificing their hydrogen bonds. Since for an extended hydrophobic unit, the existence of hydrogen bonded
water structure close to it is geometrically unfavourable, there is a net depletion of water molecules in the vicinity leading
to the possible creation of a hydrophobic interfacial gap. 相似文献
24.
K. C. Kumara Swamy E. Balaraman M. Phani Pavan N. N. Bhuvan Kumar K. Praveen Kumar N. Satish Kumar 《Journal of Chemical Sciences》2006,118(6):495-501
The diversity of products in the reaction of diethyl azodicarboxylate (DEAD)/diisopropyl azodicarboxylate (DIAD) and activated
acetylenes with PIII compounds bearing oxygen or nitrogen substituents is discussed. New findings that are useful in understanding the nature
of intermediates involved in the Mitsunobu reaction are highlighted. X-ray structures of two new compounds (2-t-Bu-4-MeC6H3O)P (μ-N-t-Bu)2P+[(NH-t-Bu)N[(CO2]-i-Pr)(HNCO2-i-Pr)]](Cl-)(2-t-Bu-4-MeC6H3OH)(23)and [CH2(6-t-Bu-4-Me-C6H2O)2P(O)C(CO2Me)C-(CO2Me)CClNC(O)Cl] (33) are also reported. The structure of23 is close to one of the intermediates proposed in the Mitsunobu reaction. 相似文献
25.
An attempt is made to present a simple theoretical analysis of the energy-wave vector dispersion relation of the conduction electrons in heavily doped non-parabolic semiconductors forming band tails. We observe that the complex energy spectrum in doped small-gap materials whose unperturbed conduction band is described by the three band model of Kane is due to the interaction of the impurity atoms in the tail with the spin-orbit splitting constant of the valence band (Δ), For band-gap (Eg)<Δ the imaginary part predominates which tails in to the conduction band. For the opposite inequality the real part comes in to play which tails in to the split-off band. In the absence of the band tailing effect, the imaginary part of the complex energy spectrum vanishes and the same is also true for doped two-band Kane-type and parabolic energy bands respectively. The present formulation helps us in investigating the Boltzmann transport equation dependent transport properties of degenerate semiconductors and are expected to agree better with experiments. The well-known results of unperturbed three and two band models of Kane together with wide-gap parabolic energy bands have been obtained as special cases of our generalized analysis under certain limiting conditions. 相似文献
26.
Toshiro Watanabe Tapan Kumar Mazumder Shiro Nagai Keisuke Tsuji Shigeru Terabe 《Analytical sciences》2003,19(1):159-161
A micellar electrokinetic chromatography (MEKC) method was developed for estimating the angiotensin-I converting enzyme (ACE) inhibitory activity by separating the hippuric acid liberated in the ACE reaction mixture in the presence of an inhibitor, captopril. The hippuric acid was successfully separated and detected by MEKC with a 25 mM sodium dodecyl sulfate solution in a 25 mM phosphate-50 mM borate buffer at pH 7.0; the total analysis took about 5 min. A good linear relationship was observed between the inhibitor and the peak area of hippuric acid release. No significant difference in the ACE inhibitory activity (IC50) of captopril (an antihypertensive medicine) or autolyzed-mushrooms (functional foods) was observed between the conventional method and the MEKC method. The MEKC method was found to be a useful technique for a rapid assay of the ACE inhibitory activity. 相似文献
27.
Vinod Kumar Pragya Das R.P. Singh S. Muralithar R.K. Bhowmik 《The European Physical Journal A - Hadrons and Nuclei》2003,17(2):153-157
The fusion evaporation reaction 122Sn(14N, 4n)132La was used to populate the high-spin states of 132La at the beam energy of 60 MeV. A new band consisting of mostly E2 transitions has been discovered. This band has the interesting links to the ground state 2- and the isomeric state 6-. A new transition of energy 351 keV connecting the low-spin states of the positive-parity band based on the πh
11/2 ⊗ νh
11/2 particle configuration, has been found. This has played a very important role in resolving the existing ambiguities and inconsistencies
in the spin assignment of the band head.
Received: 12 August 2002 / Accepted: 18 March 2003 / Published online: 7 May 2003 相似文献
28.
Grindstone Chemistry--a greatly evolved version of Toda’s method of grinding solids together for solvent-free chemical reactions--has been described and its usefulness illustrated by the successful application of this technique to a simplified process for conducting the multi-component Biginelli reaction for the synthesis of physiologically active tetrahydropyrimidinones. 相似文献
29.
G Padmaja A V Ravi Kumar V Vidyalal P Radhakrishnan V P N Nampoori C P G Vallabhan 《Pramana》1989,32(5):L693-L698
Laser induced plasma emission spectra from highT
c superconducting samples of YBa2Cu3O7 and GdBa2Cu3O7 obtained with 1.06μm radiation from a Q switched Nd:YAG laser beam has been analysed. The results clearly show the presence of diatomic oxides
in addition to ionized species of the constituent metals in the plasma thus produced. 相似文献
30.
We characterize all equivariant odd spectral triples for the quantum SU(2) group acting on its L
2-space and having a nontrivial Chern character. It is shown that the dimension of an equivariant spectral triple is at least three, and given any element of the K-homology group of SUq(2), there is an equivariant odd spectral triple of dimension 3 inducing that element. The method employed to get equivariant spectral triples in the quantum case is then used for classical SU(2), and we prove that for p < 4, there does not exist any equivariant spectral triple with nontrivial K-homology class and dimension p acting on the L
2-space.The first author would like to acknowledge support from the National Board of Higher Mathematics, India. 相似文献