Is high electric field capable of selectively inducing a covalent-like bond between polar and non-polar molecular species?

It is demonstrated through the present ab initio theoretical investigation that an external electric field can bring about a phenomenal enhancement in the strength of the bond between water and carbon-dioxide molecules from a van der Waals type (binding energy ~0.085 eV), to strong covalent type (binding energy ~7.45 eV), resulting in an exotic molecular complex. The onset of this effect is characterized by an abrupt change in the dipole moment of the composite system at a particular field-value, concomitant with the O–C=O ? O=C–O resonance in the CO₂ moiety of the complex. This field-induced bond formation is further confirmed by the emergence of a characteristic intermolecular stretching mode (~317 cm^?1) in the vibrational response of the system. This exotic bond that exhibits a covalent-like character, which accompanied by a charge-transfer, renders the carbon atom a substantial negative charge.     

Syntheses and antibacterial studies of some 2-[5-(Aryl)-[1,3,4]oxadiazole-2-ylsulfanyl] alkanoic Acids

Some new 2-[5-(aryl)-[1,3,4]oxadiazole-2-ylsulfanyl]alkanoic acids were synthesized and studied for their antibacterial activity. These compounds were prepared from aromatic carboxylic acid hydrazides. Aromatic carboxylic acid hydrazides 1 on refluxing with carbon disulfide and methanolic potassium hydroxide and then on subsequent acidification with hydrochloric acid furnish 5-aryl-1,3,4-oxadiazole-2-thiones 2. 2-Chloro alkanoic acids react with 2 in alkaline media and on acidification yield the title compounds 3. These compounds were characterised by CHN analyses, IR, mass and ¹H NMR spectral data. All the compounds were evaluated for their in vitro antibacterial activity against two Gram negative strains (Escherichia coli and Pseudomonas aeruginosa) and two Gram positive strains (Bacillus subtilis and Staphylococcus aureus) and their minimum inhibitory concentration (MIC) were determined.     

Exchange and correlation effects on density excitation spectra of metallic quantum wires at finite temperature

We have studied the effect of exchange and correlations on the density excitation spectra of metallic quantum wires at finite temperature. The correlations are treated by incorporating the first-order self and exchange contributions into the random-phase approximation (RPA). Numerical results are presented for the spectra of the density response function and the plasmon dispersion for the gold wire on Si(557) substrate-a system studied recently by Nagao et al. (2006 Phys. Rev. Lett. 97 116802) for plasmons using electron energy loss spectroscopy. Our results for plasmons are found to agree with the experimental data. Though the first-order correction is small at currently accessible wire parameters, it becomes significant with increasing coupling parameter r(s). The effect of temperature on plasmons is found to be small for the wire system investigated experimentally. However, temperature has a significant effect on the spectra of the response function. We have also calculated the static structure factor, the pair-correlation function and the correlation energy at zero temperature in the first-order theory to check its applicability in dealing with correlations. Results are compared directly with the available Monte Carlo simulation data. It is found that the static correlation functions improve significantly over the RPA with the increase of r(s). On the other hand, the correlation energy shows very good agreement for r(s) ≤ 5 and wire widths b ≥ a(0). For smaller b, the agreement is good up to relatively smaller r(s).     

Investigation of carrier scattering mechanisms in molybdenum diselenide single crystals by hall effect measurements

Molybdenum diselenide (MoSe₂) belong to the large family of layered transition metal dichalcogenides. It consists of weakly coupled sandwiched layers i.e. Se – Mo – Se in which a Mo atom layer is enclosed within two Se layers. This structure makes MoSe₂ extremely anisotropic in character and leads to unusual structural properties. In addition, MoSe₂ possess flexible nature along with good carrier mobility to make them potential candidate for fabricating flexible high mobility electronic devices such as Schottky barrier devices, FETs, solar cell etc. In context of this authors made an effort to study the low temperature (12 < T < 300 K) electronic transport properties of Molybdenum diselenide (MoSe₂). Through the investigation the temperature dependent Hall mobility study revealed that the grown crystals of MoSe₂possess a mixed scattering mechanism. It has been found that observed temperature dependant mobility has at least two transitions from lattice to impurity scatterings showing an imprint of multicarrier nature of this semiconductor originating from its complex band structure. It has been observed that the studied crystals have at least two group of carriers of differing origins in which transition between dominant scattering mechanisms occur at different temperatures. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)