Density functional theory investigation for Mon and MonCa interactions (n=5, 6, 7, 8)

  • Abbas Shwya Thi-Qar University, College of science, Physics Department
  • Maha Kassar Thi-Qar University, College of science, Physics Department
  • Lafy Faraj Thi-Qar University, College of science, Physics Department
Keywords: Binding energy, Ionization energy, Energy gap, IR spectra, DOS, DFT


   Geometry optimization using density functional theory method was investigated for Mo6 with LANL2DZ basis set, B3LYP level through Gaussian 09 codes. Molecular geometry for Mo5, Mo8, Mo5Ca , Mo6Ca , Mo7Ca and  Mo8Ca  had been implemented at LANL2MB. Adding Calcium atom to Molybdenum nanocluster (Mo6) make it more symmetric and change the geometrical parameters dramastically. Current surfaces, Contours, Infrared spectra, Electronic states HOMO and LUMO, energy gap(Eg), dipole moment, electronic energy, binding energy, point group symmetries and density of states has been achieved for all nanoclusters under study. Physisorption of Calcium atom on (Mo6) surface makes the charges distribution about the atoms different. Charges densities around some atoms in the hybrid surfaces is more than the others. (Mo8Ca) has seven clear peaks as compared with (Mo8) nanocluster, it has only two clear peaks, one can say (Mo-Ca) bond originates in (Mo8Ca) nanocluster. (Mo6) posses at least six apparent peaks, (Mo6Ca) has only four clear peaks, i.e. two clear peaks disappear, this happens because shielding procedure. In (Mo6Ca) Calcium atom behaves as an acceptor, but (Mo6) behaves as a donor. (Mo5) ha energy gap approximately (1.24 eV), it can use in electronic devices. (Mo6Ca) is the biggest dipole moment nanocluster, it’s value (4.84 Debye), one can say the alkaline atom participates effectively to increase the value of dipole moment. Non-bonding orbitals will generate in (Mo5Ca) and (Mo8Ca) nanoclusters, while the orbitals that originate in (Mo6Ca) and (Mo7Ca) are bonding. (Mo5Ca) is minimum value of binding energy which equals to (-2.14 eV), but (Mo7Ca) is the largest binding energy system. (Mo5) vertical mirror plane (  ), (Mo5) has two elements identity and mirror plane. DOS schematics of (Mo7) and (Mo7Ca) show change in peaks positions and values of intensities, one can say new levels will generate can be occupied by electrons.a


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