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۱Theoretical study of electronic properties of Feporphyrin adsorbed on SiC nanotube
نویسنده(ها): ،
اطلاعات انتشار: اولین همایش ملی تکنولوژی های نوین در شیمی و پتروشیمی، سال
تعداد صفحات: ۱۱
Silicon carbide nanotubes (SiCNT) have enormous potential for applications in high powered and high–temperature electronics owing to the high reactivity of the exterior surface, which facilitates side wall decoration and stability against oxidation in air at high temperatures.Metalloporphyrine are a class of π–conjugated organic chromophores that are useful and play vital roles in our life and biological systems such as this class of molecule have flat, planer aromatic structure are ideal for π–stacking interaction with nano tubes. They can also coordinate with some metal ions and can influence on the electron transport through the molecule .For instance, Fe–porphyrin (FeP) is key complex that used as catalytic processes and also is responsible for oxygen transport (hemoglobin in blood), electron transport (cytochromes) and myoglobin for storing oxygen in cell. Evidently, it is excellent to study the interactions between metalloporphyrin and SiC from a theoretical point of view and illustrate stability, structure of metalloporphyrin–SiCNT system.In the present work, we report a detailed theoretical investigation on Silicon carbide nanotubes (SiCNT) with a Fe porphyrin (FeP) complex by means of density functional theory (DFT) calculations. For all calculations, we utilize the Perdew–Burke–Erzenhof functional as employed in the SIESTA package, with a double ζ 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 the most energetically preferable with –2.10 eV binding energy that can strongly adsorbed on the SiCNT. Furthermore, Using spin–polarized DFT calculations, we assess the effects of the adsorption of FeP on the energy gap of SiCNT. Our results propose that FeP–SiCNT complex could be used in interesting applications such as designing spintronic molecular devices and biosensor<\div>

۲Theorical study of chemical functionalization of the boron nitridenanotube (8,0) with Feporphyrin complexes.
نویسنده(ها): ،
اطلاعات انتشار: اولین همایش ملی تکنولوژی های نوین در شیمی و پتروشیمی، سال
تعداد صفحات: ۹
BN nanotubes [30,31] share many of the unusual structural properties of carbon nanotubes[32]. They have comparable (nm–scale) diameters and high aspect ratios, and can be produced in single–wall, exclusively double–wall, and multi–wall form. The mechanical properties are exceptional. However, the electrical properties of BN nanotubes are very different from those of carbon nanotubes. While carbon tubes come in three basic forms (metallic, small–gap semiconductor, and modest–gap semiconductor) depending on diameter and chirality, to a first approximation BN nanotubes are electrically uniform with an energy gap of about 4–5 eV independent of wall number, diameter, or chirality.In this present work, we report a detailed theoretical investigation on Borone nitride nanotubes (BNNT) with a Fe porphyrin (FeP) complex by means of density functional theory (DFT) calculations. For all calculations, we utilize the Perdew–Burke–Erzenhof functional as employed in the SIESTA package, with a double ζ plus polarization basis set. The detailed analysis of the structural and electronical properties of various optimized configurations is performed. The results show that adsorption of the FeP molecule on the Nsite and parallel orientation is the most energetically preferable with –0.34eV binding energy that can strongly adsorbed on the BNNT.<\div>
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