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Title: First-principles studies on the interactions between transition-metal atoms, Si(001), and nanotubes
Keywords: DFT, transitonal-metals, Si(001), nanotubes, adsorption, diffusion
Issue Date: 25-May-2007
Citation: PENG GUOWEN (2007-05-25). First-principles studies on the interactions between transition-metal atoms, Si(001), and nanotubes. ScholarBank@NUS Repository.
Abstract: The interactions between transition-metal atoms, Si(001), and nanotubes are very important to the growth processes of Si-based MOSFETs and nanotube-based FETs. In this thesis, first-principles methods were employed to examine these interactions. Firstly, we investigated how Co atoms adsorb and diffuse on Si(001) at the initial stage of growth. Secondly, we investigated the interactions of TM atoms with nanotubes through studies of Mn-doped B2O nanotubes and TM nanowire encapsulated BxCyNz nanotubes. The structural, electronic, and magnetic properties of these TM-doped nanotubes were systematically investigated. Finally, we investigated dimer rotations in the C-induced Si(001)-c(4x4) surface and the adsorption of ultrasmall CNTs on Si(001). The detailed pathways for dimer rotations in passing through different structural models of Si(001)-c(4x4) were explored and a new low-energy structural model was proposed. The binding trend of ultrasmall CNTs on Si(001) was determined and the structural and electronic properties of the CNT/Si(001) hybrid structures were analyzed.
Appears in Collections:Ph.D Theses (Open)

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