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Title: Transition Metal Doped Semiconductor Nanoclusters and Nanotubes A Density Functional Investigation
Researcher: Dhaka, Kapil
Guide(s): Bandyopadhyay,Debashis
Keywords: Physics, Nanoclusters, Nanotubes, Semiconductor
University: Birla Institute of Technology and Science
Completed Date: 18/08/2016
Abstract: In the field of computational materials science, one of the most fundamental newlineapproaches for modeling new materials with desired novel properties is to assemble newlineatoms and clusters at nanocluster level. Such modeled materials may find applications newlinein the field of nanoscience and nanotechnology. For such nano order assemblies, the use of newlinetransition metal (TM) doped clusters as building blocks are fruitful due to their suitable newlinegeometries, high stability and easily tunable electronic as well as the magnetic properties. newlineThe prevalence of silicon and germanium in the semiconductor industry has sparked newlinegreat interest in the area of nanomaterials that could act as building blocks for new newlineeasy-to-combine and engineered materials. The present thesis systematically assesses newlinethe feasibility of using transition metal (TM) doped silicon and germanium clusters newlineand to design novel functionalized cluster-assembled materials using density functional newlinemethodology. Initially, a thorough analysis of the nature of chemical bonding within newlineexohedrally and endohedrally TM doped Gen (TM = Ni, Cr, Mo, Au) clusters, have newlinebeen done. The study of their energetic and the chemical bonding between the dopant newlineand host atoms explain the stability of such clusters. The shell closing number obtained newlineby Hund s rule also plays an important role to explain the cause of structure stabilization. newlineIt explains the adaptive capability of the TM-Ge bonding, which is due to the result of a newlinecomplex hybridization rather than the originally proposed mere formal charge transfer. newlineOther reasons to stabilize these clusters are the localization of the electrons, which can newlinebe theoretically measured by the negative value of nuclear independent chemical shift newline(NICS). Similar approach are also employed in the case of TM doped Si clusters. The newlineresulting strong interaction of the TM dopant atom with Si/Ge atoms unfortunately newlineresults in the quenching of the dopant s spin moment due to sp3 hybridization between newlinethe doped atom and the Ge/Si atoms on the cluster surface.
Appears in Departments:Physics

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