Density functional theory study of dimensional nanomaterials

Abstract

<P> IN THIS THESIS, THE ELECTRONIC, MAGNETIC AND INTERFACIAL PROPERTIES OF DIMENSIONAL NANOMATERIALS, SUCH AS BORON NITRIDE NANOTUBES (BNNTS), MOLYBDENUM DISULFIDE (MOS2) NANOSHEETS, AND POLYIMIDE-METAL NANOCOMPOSITES, HAVE BEEN EXTENSIVELY INVESTIGATED USING DENSITY FUNCTIONAL THEORY (DFT). THE ELECTRONIC STRUCTURE AND WORK FUNCTION OF PURE AND MODIFIED BNNTS WERE STUDIED IN THIS WORK. THE EXOHEDRAL DOPING OF BNNT BY FUNCTIONALIZING THE WALLS WITH HYDROGEN, FLUORINE AND OXYGEN WAS CONSIDERED. ALSO, THE CORRELATION BETWEEN THE WORK FUNCTION AND THE INTRODUCED-POLARIZATION FIELD WAS INVESTIGATED IN DETAIL.</P><P> IN ADDITION, SPIN POLARIZED CALCULATIONS WERE PERFORMED ON TRIANGULAR-SHAPED MOS2 CLUSTER MODELS, WHICH PROVIDES INSIGHT INTO THE ORIGIN OF MAGNETISM, AS WELL AS THE SIZE-PROPERTY CORRELATION IN THESE MOS2 NANOSHEETS. ALSO, TO UNDERSTAND THE INTERFACIAL PROPERTIES OF POLYMER-METAL NANOCOMPOSITE, DFT CALCULATIONS WERE CARRIED OUT AND INDICATED THAT NI MAY BE A GOOD