528 research outputs found
Graphene allotropes: stability, structural and electronic properties from DF-TB calculations
Using the density-functional-based tight-binding method we performed a
systematic comparative study of stability, structural and electronic properties
for 12 various types of graphene allotropes, which are likely candidates for
engineering of novel graphene-like materials.Comment: 12 pages, 4 figure
Fluorographynes: Stability, Structural and Electronic Properties
The presence in the graphyne sheets of a variable amount of sp2/sp1 atoms,
which can be transformed into sp3-like atoms by covalent binding with one or
two fluorine atoms, respectively, allows one to assume the formation of
fulorinated graphynes (fluorographynes) with variable F/C stoichiometry. Here,
employing DFT band structure calculations, we examine a series of
fluorographynes, and the trends in their stability, structural and electronic
properties have been discussed as depending on their stoichiometry: from C2F3
(F/C= 1.5) to C4F7 (F/C= 1.75).Comment: 13 pages, 3 table
Theoretical Study of Physisorption of Nucleobases on Boron Nitride Nanotubes: A New Class of Hybrid Nano-Bio Materials
We investigate the adsorption of the nucleic acid bases, adenine (A), guanine
(G), cytosine (C), thymine (T) and uracil (U) on the outer wall of a high
curvature semiconducting single-walled boron nitride nanotube (BNNT) by first
principles density functional theory calculations. The calculated binding
energy shows the order: G>A\approxC\approxT\approxU implying that the
interaction strength of the (high-curvature) BNNT with the nucleobases, G being
an exception, is nearly the same. A higher binding energy for the G-BNNT
conjugate appears to result from a stronger hybridization of the molecular
orbitals of G and BNNT, since the charge transfer involved in the physisorption
process is insignificant. A smaller energy gap predicted for the G-BNNT
conjugate relative to that of the pristine BNNT may be useful in application of
this class of biofunctional materials to the design of the next generation
sensing devices.Comment: 17 pages 6 figure
Line Defects in Molybdenum Disulfide Layers
Layered molecular materials and especially MoS2 are already accepted as
promising candidates for nanoelectronics. In contrast to the bulk material, the
observed electron mobility in single-layer MoS2 is unexpectedly low. Here we
reveal the occurrence of intrinsic defects in MoS2 layers, known as inversion
domains, where the layer changes its direction through a line defect. The line
defects are observed experimentally by atomic resolution TEM. The structures
were modeled and the stability and electronic properties of the defects were
calculated using quantum-mechanical calculations based on the
Density-Functional Tight-Binding method. The results of these calculations
indicate the occurrence of new states within the band gap of the semiconducting
MoS2. The most stable non-stoichiometric defect structures are observed
experimentally, one of which contains metallic Mo-Mo bonds and another one
bridging S atoms
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