Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 6 of 6 for “"first-principle calculation"”.
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Density functional theory study of adsorption of cronconate dyes on TiO2 Anatase (010) and (100) surfaces
… were investigated in this study by employing first principle calculation based on DFT using a plane-wave pseudo potential method. The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke Ernzerhof to describe the exchange -correlation function as implemented in the …
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Probing the Properties of the Molecular Adlayers on Metal Substrates: Scanning Tunneling Microscopy Study of Amine Adsorption on Au(111) and Graphene Nanoislands on Co(0001)
… by scanning tunneling microscopy (STM). The first topic is on adsorption of a model amine compound, 1,4-benzenediamine (BDA), on the reconstructed Au(111) surface, chosen for its potential application as a molecular electronic device. The molecules were deposited in the gas phase onto the …
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Atomistic Simulation Of Plasma Interaction With Plasma Facing Components In Fusion Reactors
… Carlo (KMC) algorithm based on experiment and first principle calculation have been developed to study the hydrogen diffusion on tungsten reconstructed (001) surface. The predicted hydrogen diffusion coefficients match the experimental values very well, and a diffusion coefficient formula as a …
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The study of weak ferromagnetism by andreev reflection spin spectroscopy and development of bimorph electro-thermal actuators
… found ferromagnetic which was supported by the first principle calculation indicating that its source is the surface roughness of the films, and the surface magnetization is more or less independent of the film thickness. MnBi of stable phase and high Curie temperature showed high perpendicular …
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Ab initio study of effects of interstitial species on electrochemical and mechanical properties of prussian blue analogues
The student, Sizhe Liu, accepted the attached license on 2021-07-12 at 17:37.
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Computer simulation of high fluence ion beam surface modification processes
… studied using phenomenological, analytical and first principle models. The processes that are modelled phenomenologically include preferential sputtering, radiation-damage induced migration and second phase precipitation. The models are based on numerical solutions of the transport equation and …