Investigations of boron hydrides carbonmonoxide bonded platinium doped

In this thesis work, structures and energies analysis were investigated of boronhydrides CO bonded platinium doped. In the process of this work were investigated PtxBy(CO)m (m≤x+y=2-6) complexes structures. Moreover, the hydrogen keep capability of this structures have researched hydrogen atom binding. All the computationals have been analysed using Density Functional Theory (DFT) and B3LYP hybrid functional theory with CEP-121G basis-set. The electronic state, the point group, total energy, binding energy per atom, the energy of HOMO (Highest Occupied Molecular Orbital), the energy of LUMO (Lowest Unoccupied Molecular Orbital), HOMO-LUMO gap, chemisorption energies, electron transfers, bond length, vibrational frequencies of all these structures were calculated. Influence on hydrogen bond capability of CO molecule bond at platinium doped boron alloys have been investigated.