In this study, computational synthesis of carbon nanostructures' derivatives with TATB or 2,4,6-triamino-1,3,5- trinitrobenzene , which is an energetic substance in the temperature range of 300-400 K were evaluated by density functional theory method. In this regard, at the outset, the substances in the both sides of intended reactions for forming the desired products were optimized geometrical...

The thermodynamics of nearly-extreme charged black holes depends upon the number of ground states at fixed large charge and upon the distribution of excited energy states. Here three possibilities are examined: (1) Ground state highly degenerate (as suggested by the large semiclassical Hawking entropy of an extreme ReissnerNordstrom black hole), excited states not. (2) All energy levels highly ...

We consider the Schrödinger operator with a periodic potential on a quasi 1D continuous periodic model of armchair nanotubes in R3 in a uniform magnetic field (with amplitude B ∈ R), which is parallel to the axis of the nanotube. The spectrum of this operator consists of an absolutely continuous part (spectral bands separated by gaps) plus an infinite number of eigenvalues with infinite multipl...

in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

The effects of halogens; fluorine, chlorine and bromine, on the stability and multiplicity of phenylcarbenes / silylenes/ germylenes structures are compared and contrasted at B3LYP/6-311++G**//B3LYP/6-31+G* level. The singlet-triplet energy gaps, ΔES-T , values for all the above speciesincrease through fluorinated up, ΔES-Ts and ΔEHOMO–LUMOs support the stability of the singlet statesinspite of...

The General Antiparticle Spectrometer (GAPS) is an upcoming balloon mission to measure low-energy cosmic-ray antinuclei during at least three ~35-day Antarctic flights. With its large geometric acceptance and novel exotic atom-based particle identification, GAPS will detect ~500 cosmic antiprotons per flight produce a precision antiproton spectrum in the kinetic energy range of ~0.07-0.21 GeV/n...