Global ETD Search
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Showing 1 to 5 of 5 for “"DFT. DFTB"”.
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Atomistic simulations of semiconductor and metallic nanoparticles
… force field MD (DL POLY [1]), tightbinding DFT (DFTB+ [2]), conventional DFT (CASTEP [3]) and linear-scaling DFT (ONETEP [4]). A brief introduction regarding some basic principles of quantum mechanics (QM) and of solid state physics is presented in the first chapter; followed by a general …
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COMPUTATIONAL STUDY OF THE INTERACTION BETWEEN MOLECULES OF TECHNOLOGICAL INTEREST AND MODIFIED NANOTUBULAR CLAYS
… study. At first, this was conducted by means of DFT approach on the pristine HNT, providing informations about the nanotube surfaces as well as its most stable forms under different pH conditions. After the structural and energetic aspects of the pure HNT was well-established, the computational …
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Electron beam generation and structure of defects in carbon and boron nitride nanotubes
The nature and role of defects is of primary importance to understand the physical properties of C and BN single walled nanotubes. Transmission electron microscopy (TEM) is a well known powerful tool to study the structure of defects in materials. However, in the case of SWNTs, the electron …
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Growth of unsaturated, cyclic, and polycyclic aromatic hydrocarbons: Reactions under the conditions of the interstellar medium
… level of theory was increased at each step from DFTB (tight-binding density-functional), to DFT, and finally to post-Hartree-Fock methods. Results on CH based hydrocarbon growth showed the transition from non-cyclic hydrocarbons to cyclic and aromatic structures and from cyclic to polycyclic …