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Showing 1 to 12 of 12 for “"Tight-Binding Method"”.
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Molecular dynamics simulation of silicon using empirical tight-binding method
Thesis (M.S.)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 1992.
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Application of tight-binding method in atomistic simulation of covalent materials
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Nuclear Engineering, 1994.
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A calculation of the energy bands of the graphite crystal by means of the tight-binding method
Thesis: Ph. D., Massachusetts Institute of Technology. Dept. of Physics, 1956
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Quantenchemische Berechnungen zur enantioselektiv katalysierten Aldolreaktion
… Lewis-Säure. Diese Reaktion ist eine wichtige Methode zur Knüpfung einer Kohlenstoff-Kohlenstoff-Bindung in der Organischen Chemie. In der vorliegenden Arbeit wird mittels quantenchemischer Methoden ein Einblick in den Mechanismus der Reaktion und die Ursachen der Enantioselektivität gegeben. …
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Empirical Nanotube Model: Applications to Water Channels and Nano -Oscillators
… nanotube is modeled through a self-consistent tight-binding method. The suitability of the model is demonstrated through studies of a nanotube water channel and a K+-nanotube complex. It is found in the former case that atomic partial charges on the tube edges greatly contribute to the total …
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Extreme ultraviolet response of ionic crystals
… scheme utilizing the pseudopotentia1 method and the tight binding method of Slater and Koster. Available ESCA data was used to position the conduction band minimum with respect to the onset of absorption. The resulting conduction band density of states was then compared with the first …
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Structural, electronic and optical properties of cadmium sulfide nanoparticles
… states of the applied density-functional based tight-binding method (DFTB) are overcome by a new SCF-DFTB method. Density-functional-based calculations employing linear-response theory have been performed on cadmium sulfide nanoparticles considering different stoichiometries, underlying crystal …
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Empirical Nanotube Model: Applications to Water Channels and Nano-Oscillators
… nanotube is modeled through a self-consistent tight-binding method. The suitability of the model is demonstrated through studies of a nanotube water channel and a K+-nanotube complex. It is found in the former case that atomic partial charges on the tube edges greatly contribute to the total …
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Characterization and technical studies of semiconductor nanoclusters synthesized within polymer films
… of PbS nanoclusters. The semi-empirical tight binding method was used to study the dependence of the band gap of PbS nanoclusters on their size. 'The effects of spin-orbit coupling were included, and the calculated band gaps agreed well with previously published experimental values for …
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Theory of the electronic and optical properties of dilute bismide alloys
… electronic structure using the semi-empirical tight-binding method, as well as continuum calculations based on the k•p method, we develop a fundamental understanding of this unusual class of semiconductor alloys and identify general material properties which are promising for applications in …
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Advanced III-V / Si nano-scale transistors and contacts: Modeling and analysis
… approximation. The sp3d5s<sup>* </sup>empirical tight-binding method is employed to include non-parabolicity to obtain more accurate effective masses in confined nano-structures. The accomplishment of this work would aid in designing, engineering and manufacturing nano-scale devices, as well as …