Theoretical study of electronic properties of Feporphyrin adsorbed on SiC nanotube

Theoretical study of electronic properties of Feporphyrin adsorbed on SiC nanotube

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Part of #Theoretical study of electronic properties of Feporphyrin adsorbed on SiC nanotube# :

Publishing year : 2014

Conference : The first national conference on modern technologies in chemistry and petrochemicals

Number of pages : 11

Abstract: Silicon carbide nanotubes (SiCNT) have enormous potential for applications in high-powered and high-temperature electronics due to the high reactivity of the exterior surface, which facilitates the side wall decoration and stability against oxidation in air at high temperatures. Metaloporphyrine are a A class of conjugated organic chromophores that are useful and play vital roles in our life and biological systems such as this class of molecules have a flat, planer aromatic structure are ideal for stacking interaction with nano tubes. For example, Fe-porphyrin (FeP) is a key complex that used as catalytic processes and also responsible for the transport of oxygen (hemoglobin in the blood), electron Transport (cytochromes) and myoglobin for storage of oxygen in the cell. Evidently, it is excellent to study the interactions between metalloporphyrin and SiC from a theoretical point of view and illustrate the stability of the structure of the metalloporphyrin-SiCNT system. In this paper, we report on a detailed theoretical study on silicon carboid nanotubes (SiCNT) with a Fe porphyrin (FeP) complex by means of density functional theory (DFT) calculations. For all calculations, we use the Perdew-Burke-Erzenhof functional as employed in the SIESTA package, with a double plus polarization basis set. The detailed analysis of the structural and electronics properties of various optimized configurations is performed. The results show that FeP molecule on the Si site and zigzag orientation is most energetically preferred with -2.10 eV binding energy, which can be strongly adsorbed on SiCNT. Furthermore, Using spin-polarized DFT calculations, we evaluate the adsorption effects of FeP on the energy gap of SiCNT. Our results suggest that the FeP-SiCNT complex could be used in interesting applications such as the design of spintronic molecular devices and biosensors