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Title

MAGNETO PROPERTIES NX-1NXC AND BXNX-1C CAGES (X=12)

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Abstract

 INTRODUCTION: BY USING FIRST-PRINCIPLES CALCULATIONS, IT INVESTIGATED THAT THE PRESENCE OF CARBON IN THE BORON NITRIDE MONOLAYERS, NANOTUBES, AND NANOCONES INDUCES A SPIN POLARIZATION, WITH MAGNETIC MOMENT OF 1.0MB, WHICH DOES NOT DEPEND ON THE CURVATURE [1]. MORADIAN ET.AL HAVE INVESTIGATED THE ELECTRONIC PROPERTIES OF DEFECTED BORON NITRIDE NANOTUBES (BNNTS) FOR SPIN-UP AND SPIN-DOWN ELECTRONS BY USING THE FIRST-PRINCIPLE DENSITY FUNCTIONAL THEORY [2]. THE RESULTS INDICATED THAT THE SPIN-UP BAND STRUCTURE SHOWS A N-TYPE SEMICONDUCTOR, WHILE THE SPIN-DOWN BAND STRUCTURE ILLUSTRATES A WIDE BAND GAP SEMICONDUCTOR FOR VACANCY AND SUBSTITUTION OF CARBON, . BUT FOR THE OXYGEN-DOPED BNNTS CASE, THE SPIN-UP BAND STRUCTURE SHOWS A WIDE BAND GAP SEMICONDUCTOR, WHILE THE SPIN-DOWN BAND STRUCTURE ILLUSTRATES A N-TYPE SEMICONDUCTOR. ALL DEFECTED BNNTS HAVE A 1.0M B TOTAL MAGNETIC MOMENT. BY THE INCORPORATION OF C ATOMS INTO (BN) 12 FULLERENE, THE THEORETICAL INVESTIGATION SHOW THAT CARBON DOPED BORON NITRIDE CAGES (BNC) CAN ACHIEVE A HIGH HYDROGEN STORAGE.

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