فهرس المقالات C20 fullerene

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  1 - The Possibility of Selective Adsorption and Sensing of the Noble Gaseous Species by the C20 Fullerene, the Graphene Sheets, and the N4B4 Cluster
  Parvaneh Pakravan
  There are only a handful reports about the sensor systems having the ability of detecting the existence of the noble gases. Chemical reluctance of these gaseous species causes them to have no chemical interactions like hydrogen bonding with the chemically designed nano- أکثر

  There are only a handful reports about the sensor systems having the ability of detecting the existence of the noble gases. Chemical reluctance of these gaseous species causes them to have no chemical interactions like hydrogen bonding with the chemically designed nano-sized sensors. Noble gasses usually have no atomic charges nor do change the total polarity of the molecular sensor systems. These conditions might be more strongly observed for the cases of the lighter noble gases like helium. These properties impede designing molecular sensors for detecting the existence of the noble gasses. Due to these, in this project, we have tried to examine the ability of N4B4 cluster, C20 fullerene, and the graphene segment as especial nano-sized systems in adsorbing and detecting the existence of some noble gasses, by changing their electrical conductivity. The results showed that the N4B4 cluster could sense the existence of the noble gases, better and more selective than the C20 fullerene, or the graphene segment. تفاصيل المقالة
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  2 - Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations
  F. R. Nikmaram Jamshid Najafpour
  The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set a أکثر

  The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. By comparing of gap energies, electronic chemical potential, hardness and results of QTAIM (Quantum Theory of Atom in Molecules) analysis, the Si atom substitution in hexa two- fold position of C20 (bowl)may be suitable for the adsorption of hydrogen molecule. تفاصيل المقالة