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The electronic structure of silicon carbide with increasing germanium content have been examined using first principles calculations based on density functional theory. The structural stability is analysed between two different phases, namely, cubic zinc blende and hexagonal phases. The zinc blende structure is found to be the stable one for all the Si1-xGexC semiconducting carbides at normal pressure. Effect of substitution of Ge for Si in SiC on electronic and mechanical properties is studied. It is observed that cubic SiC is a semiconductor with the band gap value 1.243?eV. The band gap value of SiC is increased due to the substitution of Ge and the band gap values of Si 0.75 Ge 0.25 C, Si 0.50 Ge 0.50 C, Si 0.25 Ge 0.75 C and GeC are 1.322 eV, 1.413 eV, 1.574 eV and 1.657?eV respectively. As the pressure is increased, it is found that the energy gap gets decreased for Si1-x GexC (X?=?0, 0.25, 0.50, 0.75, 1). The elastic constants satisfy the Born – Huang elastic stability criteria. The bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio are also calculated and compared with the other available results. 相似文献
13.
Journal of Solid State Electrochemistry - Nanostructured electrode materials for supercapacitors have attracted research interest due to their high power density and long cycle life. Herein, porous... 相似文献
14.
S.Aanantha Ramu K.Janardhana Iyengar 《International Journal of Solids and Structures》1976,12(2):125-133
The dynamical behaviour of a simply supported, orthotropic, circular plate subjected to strong blast is considered. The blast is assumed to impart an axisymmetric transverse, velocity which has a general Gaussian distribution spatially. It is concluded that the rate of growth of plastic regimes and the final plastic deformation strongly depend upon the initial Gaussian distribution parameter. 相似文献
15.
Isra Hassan Julius Pavlov Ramu Errabelli Athula B. Attygalle 《Journal of the American Society for Mass Spectrometry》2017,28(2):270-277
1,4-Hydroquinone and several other phenolic compounds generate (M – 2) –? radical-anions, rather than deprotonated molecules, under certain negative-ion mass spectrometric conditions. In fact, spectra generated under helium-plasma ionization (HePI) conditions from 1,4-hydroquinone and 1,4-benzoquinone (by electron capture) were practically indistinguishable. Because this process involves a net loss of H? and H+, it can be termed oxidative ionization. The superoxide radical-anion (O2 –?), known to be present in many atmospheric-pressure plasma ion sources operated in the negative mode, plays a critical role in the oxidative ionization process. The presence of a small peak at m/z 142 in the spectrum of 1,4-hydroquinone, but not in that of 1,4-benzoquinone, indicated that the initial step in the oxidative ionization process is the formation of an O2 –? adduct. On the other hand, under bona fide electrospray ionization (ESI) conditions, 1,4-hydroquinone generates predominantly an (M – 1) – ion. It is known that at sufficiently high capillary voltages, corona discharges begin to occur even in an ESI source. At lower ESI capillary voltages, deprotonation predominates; as the capillary voltage is raised, the abundance of O2 –? present in the plasma increases, and the source in turn increasingly behaves as a composite ESI/APCI source. While maintaining post-ionization ion activation to a minimum (to prevent fragmentation), and monitoring the relative intensities of the m/z 109 (due to deprotonation) and 108 (oxidative ionization) peaks recorded from 1,4-hydroquinone, a semiquantitative estimation of the APCI contribution to the overall ion-generation process can be obtained. 相似文献
16.
K. Neelakandan H. Manikandan N. Santosha B. Prabhakaran 《Journal of heterocyclic chemistry》2014,51(Z1):E332-E334
The present invention provides a convenient and industrially viable process for preparation of zolmitriptan. The invention specifically relates to a method for obtaining (S)‐4‐(4‐hydrazinobenzyl)‐1,3‐oxazolidin‐2‐one hydrochloride of desired purity by separation and isolation in a particular pH range to give higher yield and purity. 相似文献
17.
We employed primer extension reactions to uncover folding motifs in a nuclease hypersensitive element (NHE) with a complex guanine pattern, located in the human KRAS promoter. We also identified and characterized a new G-rich motif of 21 nt capable of forming a parallel G-quadruplex that is disrupted by protein UP1. 相似文献
18.
Manikandan R Viswanathamurthi P Muthukumar M 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2011,83(1):297-303
Ruthenium(II) hydrazone Schiff base complexes of the type [RuCl(CO)(B)(L)] (were B=PPh(3), AsPh(3) or Py; L=hydrazone Schiff base ligands) were synthesized from the reactions of hydrazone Schiff base ligand (obtained from isonicotinoylhydrazide and different hydroxy aldehydes) with [RuHCl(CO)(EPh(3))(2)(B)] (where E=P or As; B=PPh(3), AsPh(3) or Py) in 1:1 molar ratio. All the new complexes have been characterized by analytical and spectral (FT-IR, electronic, (1)H, (13)C and (31)P NMR) data. They have been tentatively assigned an octahedral structure. The synthesized complexes have exhibited catalytic activity for oxidation of benzyl alcohol to benzaldehyde and cyclohexanol to cyclohexanone in the presence of N-methyl morpholine N-oxide (NMO) as co-oxidant. They were also found to catalyze the transfer hydrogenation of aliphatic and aromatic ketones to alcohols in KOH/Isopropanol. 相似文献
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20.
Deena Gladies Raymond Mohanraj Manikandan Alagumuthu Palaniraja Subramaniam Dhivya Bakthavachalam Sivakumar Arumugam Subha Chellam 《Journal of heterocyclic chemistry》2021,58(7):1515-1524
In this study, the antimicrobial effect and DNA gyrase inhibitor potential of vanillin-based pyridyl–substituted fluoro-indolines were evaluated. These compounds are synthesized and established through green-chemistry approaches. The inhibition effect on both DNA gyrase A and B was evaluated in silico and in vitro. Agar well diffusion method–based antimicrobial activity against Gram-ve Pseudomonas aeruginosa (MTCC 424) and Escherichia coli (MTCC 443), Gram+ve Streptococcus pyogenes (MTCC 442) and Staphylococcus aureus (MTCC 96), and a clinical isolate of Candida albicans (Fungi) was evaluated. The cytotoxicity of the compounds was assessed over macrophages using the MTT assay. In the results, the target compounds exhibited a broad-spectrum antimicrobial activity against both bacterial types and fungal. 相似文献