Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
Permanent URI for this collectionhttps://hdl.handle.net/11147/4719
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Article Citation - WoS: 2Citation - Scopus: 2Electronic Structure of Cyanocobalamin: Dft+qmc Study(Springer Verlag, 2017) Mayda, Selma; Kandemir, Zafer; Bulut, NejatWe study the electronic structure and the magnetic correlations of cyanocobalamin (C63H88CoN14O14P) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a semiconductor host. Here, we first determine the parameters of the Anderson Hamiltonian by performing density functional theory (DFT) calculations. Then, we use the quantum Monte Carlo (QMC) technique to obtain the electronic structure and the magnetic correlation functions for this effective model. We find that new electronic states, which correspond to impurity bound states, form above the lowest unoccupied level of the host semiconductor. These new states derive from the atomic orbitals at the cobalt site and the rest of the molecule. We observe that magnetic moments develop at the Co(3dν) orbitals and over the surrounding sites. We also observe that antiferromagnetic correlations exist between the Co (3dν) orbitals and the surrounding atoms. These antiferromagnetic correlations depend on the filling of the impurity bound states.Article Citation - WoS: 6Citation - Scopus: 6Influence of Buffer Layers on Ni Thin Film Structure and Graphene Growth by Cvd(IOP Publishing Ltd., 2015) Özçeri, Elif; Selamet, YusufBuffer and/or adhesive layers were used to decrease the dewetting of Ni thin film at graphene growth temperatures of around 900 °C. Depositing a thin buffer (Al2O3) layer onto SiO2/Si substrate significantly reduced the dewetting effect and surface roughness of Ni catalyst film. Thin adhesive (Cr) layers with or without Al2O3 buffer layers increased the texturing in (1 1 1) orientation, which was promoted by growing at an elevated temperature (450 °C). The effects of pretreatment and growth temperature on crystal orientation, grain size and surface roughness of Ni film were analyzed. Our results indicated a large positive correlation coefficient between the film thickness and surface roughness for thinner and non-buffered films, and a negative correlation coefficient between the thickness and 900 °C -annealed film roughness for thicker and buffered films. The graphene coverage was greatly improved over the films grown with Al2O3 and/or Cr layers. In summary, we suggest that growing high quality, large area, 1- or 2-layer graphene on polycrystalline Ni transition metal thin film is optimized by using Al2O3 and/or Cr layers to reduce Ni dewetting, surface roughness, and groove depth while controlling grain size and texturing in (1 1 1) orientation by annealing at 900 °C.