Browsing by Author "Nafiu, S.A."

Now showing 1 - 2 of 2
  • Thumbnail Image
    ItemOpen Access
    Ab-Initio Quantum Calculations of Some Molecular and Physical Properties of Alamine-Templated Gold Metal Nanoclusters for Application in Biosensing
    (Department of Physics, Nasarawa State University Keffi, 2020-09-11) Nafiu, S.A.; Lumbi, W.L.; Ewa, I.I.; Gurku, U.M.
    Alamine derived nanoclusters with Gold carriers for Biosensing are studied using ab-initio Quantum Chemical calculations. Density functional computations at the Becke3LYP (B3LYP) are arrived at with the aid of LANDL2DZ basis set. The molecular structure, dipole moment, quadrupole moment, charge transfer, polarizability and energy are studied. The Alamine DNA basis shows that the properties of pure Alamine are greatly influenced with the addition of Gold nanoclusters. The computed dipole moments are high showing that the nanocluster molecules are polar and the charge distribution is not symmetrical. The quadrupole moment showed that the molecules are a bit elongated along the ZZ axis. The total energies indicate that the Alamine molecules are slightly more stable with increase in the number of Alamine segments in the Gold four chains.
  • Thumbnail Image
    ItemOpen Access
    DFT COMPUTATIONS OF SOME MOLECULAR AND PHYSICAL PROPERTIES OF GLUTAMINE-TEMPLATED NOBLE METAL NANOCLUSTERS FOR APPLICATION IN BIOSENSING
    (Department of Physics, Nasarawa State University Keffi, 2020-09-05) Nafiu, S.A.; Lumbi, W.L.; Ewa, I.I.; Gurku, U.M.
    The molecular geometry of Glutamine derived nanoclusters with Gold carriers for Biosensing are studied using abinitio Quantum Chemical calculations. Density functional calculations at the Becke3LYP (B3LYP) are carried out using LANDL2DZ basis set. The molecular structure, dipole moment, quadrupole moment, charge transfer, polarizability and energy are studied. It is predicted that the properties of pure Glutamine are affected when attached with Gold nanoclusters. The predicted dipole moment is high indicating that the nanocluster molecules are polar and the charge distribution is not symmetrical. The quadrupole moment predicts that the molecules are slightly elongated along the ZZ axis. Using the total energies, it is predicted that the Glutamine molecules are slightly more unstable with increase in the molecular size.