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Silicon carbide (SiC) nanotubes as potential sensors for organophosphate molecules
Keyumars Hassanzadeh,Keivan Akhtari,Bahareh Fakhraei,Ghazal Akhtari,Halaleh Hassanzadeh 한국물리학회 2017 Current Applied Physics Vol.17 No.5
The detection and clean-up of the organophosphate (OP) compounds have special importance for those who work in the field of health and governments due to the bad effects of these compounds on human health. In this paper, we have employed the PBE level of theory and ultrasoft pseudopotentials to investigate the ability of silicon carbide nanotubes (SiCNTs) as sensors for organophosphate detection. We found that the binding energy and charge transfer for adsorption of OP on (6,0) SiCNT represents the formation of a strong bond. However, the DE Gap demonstrates the significant changes (12%) in the electronic properties of (10,0) SiC nanotubes which could induce considerable alteration in the SiCNT electrical conductivity. According to the results, the OP can be adsorbed on SiCNT and these types of nanotubes can be promising candidates for detecting organophosphate compounds. The non-equilibrium Green function (NEGF) method shows good performance for the sensor sensitivity.
Zarei, Seyed Amir,Akhtari, Keivan,Hassanzadeh, Keyumars,Piltan, Mohammad,Saaidpour, Saadi,Abedi, Marjan Korean Chemical Society 2013 대한화학회지 Vol.57 No.3
The geometry structures of hexa-coordinated [NiLX]X complexes ($X=Cl^-,\;Br^-,\;I^-$) {L = 8,9,18,19-tetrahydro-7H,17H-dibenzo[f,o] [1,5,9,13]dioxadiaza cyclohexadecine-8,18-diol} are optimized by density functional theory (DFT) using B3LYP/LANL2DZ. The calculated geometric parameters are in good agreement with the corresponding experimental values. Calculation results about these complexes show that dipole moment decreases, and the energy levels of HOMOs descend from iodo-complex to chloro-complex. The energy levels of HOMOs descend gently from iodo-complex to chloro-complex, while the energy levels of LUMOs in the present complexes are almost similar; therefore the energy gapes between HOMOs and LUMOs increased from iodo-complex to chloro-complex.