First principles calculations of armchair graphene nanoribbons interacting with Cu atoms

We have investigated the electronic properties of bare, H-terminated, Cu-terminated and Cu-doped armchair graphene nanoribbons (AGNRs) using ab-initio approach. We found that H-termination enhances the stability and band gap whereas H extraction introduces dangling bands and lowers the band gap making bare ribbons indirect band gap semiconductors. The calculations revealed that strong hybridization between Cu atoms and AGNRs, lessen the band gap for Cu-terminated ribbons and gives rise to metallicity in Cu-doped AGNRs irrespective of their widths. Formation energy of considered ribbons yield that H-terminated AGNRs with lowest formation energy are most energetically favored, next are one edge Cu-terminated ribbons followed by bare ones whereas both edges Cu-doped ribbons are least energetically plausible. We predict that presence of Cu atoms in GNRs, significantly alter the band gap and can be used in band gap engineering of nanoribbons.     

Study of band offsets in InN/Ge heterojunctions

InN layers were directly grown on Ge substrate by plasma-assisted molecular beam epitaxy (PAMBE). The valence band offset (VBO) of wurtzite InN/Ge heterojunction is determined by X-ray photoemission spectroscopy (XPS). The valence band of Ge is found to be 0.18 ± 0.04 eV above that of InN and a type-II heterojunction with a conduction band offset (CBO) of ~ 0.16 eV is found. The accurate determination of the VBO and CBO is important for the design of InN/Ge based electronic devices.     

Magnetism of Fe in SrFe2As2: Local investigation by time differential perturbed angular distribution (TDPAD) spectroscopy

Employing the γ-ray perturbed angular distribution technique, we have measured the magnetic hyperfine field of ⁵⁴Fe in tetragonal and orthorhombic structural phases of SrFe₂As₂. In the tetragonal phase, the magnetic response of ⁵⁴Fe shows Curie-Weiss type local susceptibility, indicating the presence of localized moment on Fe. The temperature dependence of the hyperfine field of ⁵⁴Fe reflects quasi-two dimensional first order magnetic transition at 200 K. Our data indicate that Fe moments in the magnetically ordered phase of SrFe₂As₂ may be canted out of the ab-plane.     

Kinetics of self-assembled InN quantum dots grown on Si (111) by plasma-assisted MBE

One of the scientific challenges of growing InN quantum dots (QDs), using Molecular beam epitaxy (MBE), is to understand the fundamental processes that control the morphology and distribution of QDs. A systematic manipulation of the morphology, optical emission, and structural properties of InN/Si (111) QDs is demonstrated by changing the growth kinetics parameters such as flux rate and growth time. Due to the large lattice mismatch, between InN and Si (~8%), the dots formed from the Strannski–Krastanow (S–K) growth mode are dislocated. Despite the variations in strain (residual) and the shape, both the dot size and pair separation distribution show the scaling behavior. We observed that the distribution of dot sizes, for samples grown under varying conditions, follow the scaling function.     

Markovnikov addition of vinyl acetate with azoles catalyzed by potassium tert-butoxide

A simple and efficient methodology for Markovnikov addition of azoles with vinyl acetate catalyzed by potassium tert-butoxide is described.N-heterocyclic compounds are synthesized from simple and commercially available starting materials under mild conditions in high yields.     

Theoretical investigations on the superhalogen properties and interaction of PdOn (n = 1–5) species

Density functional calculations on the ground state geometries and stabilities of PdO_n species (n = 1–5) are performed in neutral as well as anionic forms. Calculations reveal that Pd can bind stably with four O atoms indicating the maximum oxidation state of Pd as high as +8. The electron affinities of PdO_n suggest that these species behave as superhalogens for n ≥ 2. The large electron affinities of PdO_n species along with stability of their anions point toward the synthesis of new class of compounds having unusual oxidizing capabilities. This possibility is explored by considering the interaction of PdO₂ superhalogen with Ca atom which forms a stable CaPdO₂ complex. In this complex, PdO₂ unit closely mimics the behavior of O atom when compared with CaO molecule. © 2013 Wiley Periodicals, Inc.     

Chemical modification of L-glutamine to alpha-amino glutarimide on autoclaving facilitates Agrobacterium infection of host and non-host plants: A new use of a known compound

Background

Accidental autoclaving of L-glutamine was found to facilitate the Agrobacterium infection of a non host plant like tea in an earlier study. In the present communication, we elucidate the structural changes in L-glutamine due to autoclaving and also confirm the role of heat transformed L-glutamine in Agrobacterium mediated genetic transformation of host/non host plants.

Results

When autoclaved at 121°C and 15 psi for 20 or 40 min, L-glutamine was structurally modified into 5-oxo proline and 3-amino glutarimide (α-amino glutarimide), respectively. Of the two autoclaved products, only α-amino glutarimide facilitated Agrobacterium infection of a number of resistant to susceptible plants. However, the compound did not have any vir gene inducing property.

Conclusions

We report a one pot autoclave process for the synthesis of 5-oxo proline and α-amino glutarimide from L-glutamine. Xenobiotic detoxifying property of α-amino glutarimide is also proposed.     

Density functional studies on dinuclear {Ni(II)Gd(III)} and trinuclear {Ni(II)Gd(III)Ni(II)} complexes: magnetic exchange and magneto-structural maps

Theoretical calculations using density functional methods have been performed on two dinuclear {Ni(II)-Gd(III)} and two trinuclear {Ni(II)-Gd(III)-Ni(II)} complexes having two and three μ-OR (R = alkyl or aromatic groups) bridging groups. The different magnetic behaviour, having moderately strong ferromagnetic coupling for complexes having two μ-OR groups and weak ferromagnetic coupling for complexes having three μ-OR groups, observed experimentally is very well reproduced by the calculations. Additionally, computation of overlap integrals MO and NBO analysis reveals a clear increase in antiferromagnetic contribution to the net exchange for three μ-OR bridged {Ni-Gd} dimers and also provides several important clues regarding the mechanism of magnetic coupling. Besides, MO and NBO analysis discloses the role of the empty 5d orbitals of the Gd(III) ion on the mechanism of magnetic coupling. Magneto-structural correlations for Ni-O-Gd bond angles, Ni-O and Gd-O bond distances, and the Ni-O-Gd-O dihedral angle have been developed and compared with the published experimental {Ni-Gd} structures and their J values indicate that the Ni-O-Gd bond angles play a prominent role in these types of complexes. The computation has then been extended to two trinuclear {Ni(II)-Gd(III)-Ni(II)} complexes and here both the {Ni-Gd} and the {Ni-Ni} interactions have been computed. Our calculations reveal that, for both structures studied, the two {NiGd} interactions are ferromagnetic and are similar in strength. The {Ni-Ni} interaction is antiferromagnetic in nature and our study reveals that its inclusion in fitting the magnetic data is necessary to obtain a reliable set of spin Hamiltonian parameters. Extensive magneto-structural correlations have been developed for the trinuclear complexes and the observed J trend for the trinuclear complex is similar to that of the dinuclear {Ni-Gd} complex. In addition to the structural parameters discussed above, for trinuclear complexes the twist angle between the two Ni-O-Gd planes is also an important parameter which influences the J values.     

Parameterized key assignment for confidential communication in wireless networks

Predistribution of cryptographic keys is a widely used approach for establishing secure communication between severely resource-constrained nodes with limited or no access to network infrastructure. Many proposed key predistribution schemes make the implicit assumption that message contents need not be kept private from nodes other than the intended recipient. Messages in such schemes are not guaranteed to be confidential—they may be read by nodes within the network other than the intended recipient. In this paper, we present TASK—a symmetric key predistribution scheme that enables secure and confidential communication within wireless networks. TASK distributes keys by generating and reinforcing a series of template key assignment instances. It is parameterized, which allows it to make use of key storage capacities that other recently proposed schemes cannot. We show, through analysis and simulation, that TASK can achieve a level of security superior to that of two recently proposed schemes that also provide confidentiality. We also demonstrate that the techniques used in TASK (namely parameterization, templatization, and selective reinforcement) can be applied to other key assignment schemes for star or bipartite networks.