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Information Seminar Paper

Title

THEORETICAL STUDY OF FUNCTIONALIZED OF BORON NITRIDE NANO CONES WITH PYRROLE MOLECULE

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 Start Page | End Page

Abstract

 BORON-NITRIDE NANOTUBES (BNNTS), WHICH ARE ANALOGUES TO CARBON NANOTUBES (CNTS), POSSESS MANY DESIRABLE PROPERTIES. FOR EXAMPLE, ALL BNNTS ARE SEMICONDUCTING WITH A WIDE BANDGAP B5.5 EV ONLY WEAKLY DEPENDENT ON THEIR DIAMETERS, HELICITIES, OR THE NUMBER OF THE TUBE WALLS [1].MOREOVER, BNNTS POSSESS ENORMOUS MECHANICAL STRENGTH [2], HIGH THERMAL CONDUCTIVITY [3],HIGH THERMAL AND CHEMICAL STABILITY, AS WELL AS STRONGOXIDATION RESISTIVITY [4].RECENT EXPERIMENTS SHOW THAT BNNTSWITH HIGH PURITY AND QUALITY ARE INHERENTLY NONCYTOTOXIC [5]WHEREAS CNTS ARE LIKELY CYTOTOXIC [6],IMPLYING THAT BNNTS MAY BE SUPERIOR TO CNTS FOR WIDER BIOMEDICAL APPLICATIONS. NANO CONES HAVE BEEN COMPOUND THE STRUCTURE GASH AND STOREHOUSE AND WERE FOUND WITH PROTRACTOR. BORON NITRIDE NANO CONES COMPEERED WITH CARBON NANO CONES HAVE BEEN GOOD PROPERTIES SUCH AS LOW DENSITY, MECHANICAL RIGIDITY AND HIGHER BROADCAST. BORON NITRIDE NANO CONES HAVE BEEN VERY LARGE BAND GAP THAT REASON IS SEMCANDETORE. IN THIS STUDY BORON NANO CONES PRODUCE WITH B34N34H12 FORMULA THAT’S 12A HIGH, 80 ATOM IN 11 RING AND OPTIMATION B3LYP/6-311+G (D) AND INVESTIGATION LENGTH IN 3 LEVELS (FIG1). IN THIS RESEARCH, THE FUNCTIONALIZATION OF APPROPRIATE SITES OF BORON NITRIDE NANO CONES WITH HETROCYCLE PYRROLE WAS STUDIED USING THE DENSITY FUNCTIONAL THEORY. USING THE RELEASED ENERGY, THE MOST APPROPRIATE SITE TO OBTAIN THE PRODUCT WAS IDENTIFIED AND THE STRUCTURAL, ADSORPTION ENERGY AND BAND GAP WERE STUDIED. RESULT SHOWS THE PYRROLE WAS CANT STABLE CHANGING BAN GAP AND ALL STRUCTURES HAVE BEEN SEMICONDUCTOR. SUMMATION BAN GAP ENERGY IN THERMODYNAMIC STABLE PRODUCT SHOWS SUMMATION KINETICS STABILITY THIS STRUCTURES.

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