فهرست مقالات SiCNTs

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  1 - The effects of Na & Mg adsorption on the electrical properties of SiCNTs: A DFT study
  Mahdi Rezaei Sameti M. Rakhshi
  In the present study we focused on the electronic and structural properties of Na and Mg adsorption on the surface of the (6, 6) armchair SiCNTs. The adsorption energy (Eads), band gap energy (Eg), partial density of state (PDOS), chemical potential (μ), global hardn چکیده کامل

  In the present study we focused on the electronic and structural properties of Na and Mg adsorption on the surface of the (6, 6) armchair SiCNTs. The adsorption energy (Eads), band gap energy (Eg), partial density of state (PDOS), chemical potential (μ), global hardness (η), electrophilicity index (ω), global softness (S), work function values (φ) and work function change (Δφ) are calculated by using DFT methods and B3LYP/6-311++G (d, p) level of theory. Adsorption of Na and Mg atoms on the surface of SiCNTs reduce the gap energy (Eg) of nanotube and so the conductivity and chemical reactivity of nanotube/Na or Mg increase significantly from pristine model. The order of decreasing of the Eg values for the studied systems is: SiCNTs > C-SiC/Mg > Si-SiC/Mg > C-SiC/Na > Si-SiC/Na. On the other hand the work function of the SiCNTs/Na or Mg complex alters significantly from pristine model and consequently the field emission current densities of system enhance. The predicted adsorption energies (Eads) follow the order: Si-SiC/Mg> Si-SiC/Na> C-SiC/Mg> C-SiC/Na. پرونده مقاله
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  2 - The electrical and structural study of interaction HCN gas with SiCNTs: A DFT approach
  M. Rezaei Sameti S Taghizadeh Najaf Abad E Shiravand K Abdoli
  In this research, we investigate the interaction of HCN gas with SiCNTs to making new absorber and sensor for HCN gas. All stable adsorption structures are individually optimized by using density function theory at the cam-B3LYP level of theory using the Gaussian 09 set چکیده کامل

  In this research, we investigate the interaction of HCN gas with SiCNTs to making new absorber and sensor for HCN gas. All stable adsorption structures are individually optimized by using density function theory at the cam-B3LYP level of theory using the Gaussian 09 set of programs. From optimized structures the DOS plots, MEP plot and quantum molecular descriptors: gap energy, chemical potential (μ), global hardness (η), electrophilicity index (ω), and electronegativity (χ) of the nanotubes are calculated. The results indicate that the adsorption of HCN from N and H head in the vertical direction of surface of SiCNTs is favorable than other those models in thermodynamically approach. The quantum parameters demonstrate that the SiCNTs is a good candidate for detecting HCN gas. پرونده مقاله