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 14 of 14 for “"atomic clusters"”.
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Thermodynamic properties of mixed Lennard -Jones atomic clusters
… of argon-xenon and argon-krypton mixed noble gas clusters modeled by the Lennard-Jones potential. The efficiency and reliability of the simulations were enhanced through the implementation of an advanced sampling technique, the parallel tempering method. Results have been obtained over a wide …
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Dopant effects on solid-solid transitions in atomic clusters
Multicomponent atomic clusters (i.e. nanoalloys) are currently a subject of intense interest because their properties can be tuned by adjusting the cluster size and composition. Previous work has demonstrated the sensitivity of cluster structure and melting temperature to the presence of a single …
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Local excitons in insulators and impurity doped metals
… doped lithium metal are calculated using atomic clusters to simulate the bulk solid. The calculations are ab initio and use unrestricted Hartree-Fock and second order many body perturbation techniques. Accurate results are obtained for sodium fluoride by incorporating these techniques into …
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Rare-gas clusters in intense VUV laser fields
… quantum-classical approach to the interaction of atomic clusters with intense laser fields in the vacuum ultra-violet (VUV) has been developed. Much emphasis is put on localized electrons, those quasi-free electrons which localize about the ions and screen them. These electrons set a time scale, …
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An investigation into phenomena which influence the optimisation of ion plating systems
… and at least some of the material arrives as atomic clusters.(iv) A model which unifies coating thickness uniformity with source to substrate distance has been developed. This predicts the existence of a virtual source phenomenon.
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Study of electronic structures of carbon and silicon clusters
… performed on particles, more precisely on atomic clusters. <br>This dissertation is focused on studies of physical properties of size-selected carbon and silicon clusters. The research work is experimental - the electronic structure of small clusters has been investigated employing …
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Accelerated sampling of energy landscapes
… applied to both biological systems and atomic clusters. An existing interface between a code for free energy basin-hopping and the SuiteSparse package for sparse Cholesky factorisation was refined, validated and tested. Tests were performed for both Lennard-Jones clusters and selected …
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Nanoscale Enhancement of Photosensitized Radionuclide Stimulated Therapy
… known crystal phases and can be generated from atomic clusters to micrometer sizes. To improve its therapeutic potential, we first investigated the effect these parameters had on its primary constraints, namely ROS generation and biodistribution, finding an interplay between 5 nm and 25 nm TiO2 …
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Decagonal quasicrystals in the Al(Si)-Cu-Co alloy system
… study of the HREM image also shows that the atomic clusters form pattern similar to 2-D Penrose tiling (perfect decagonal quasicrystal), and the ⟨X2⟂⟩ is almost constant (which is a property 'of the perfect decagonal quasicrystal). In the Bridgman-method grown ingot, the 1D quasicrystals form …
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Real-time atomic resolution dynamics of glass surfaces
… be gained by imaging studies of glasses at the atomic scale. This thesis employs the atomic resolution capabilities of scanning tunneling microscopy (STM) to study glass surfaces in real-time. Initial experiments on metallic glass surfaces discovered localized two-state dynamics of atomic …
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Application of the Coupled Dipole Method for Predicting Swelling and Exfoliation Behavior of Layered Inorganic Materials
… special geometries, and it ignores the discrete atomic structure of matter at very short range (< 2 nm). To overcome the above drawbacks in the prediction of the vdW interaction in layered inorganic materials, we explore the use of the Coupled Dipole Method (CDM), an approximate method for …
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Kinetics of Buffer-Layer-Assisted Nanostructure Growth
… On the other hand, deposition of pre-formed atomic clusters on a substrate always results in structural damage to either the substrate or the particle or both. In order to circumvent these obstacles, the technique of buffer-layer-assisted growth (BLAG) was introduced by our research group …
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First-principles studies on oxide nanoclusters in bcc Fe
… highly dispersed nanometer-size Y-Ti-O nanoclusters, and are manufactured via powder metallurgy. The presence of nanoclusters leads to high temperature stability and radiation resistance. Despite many research activities using advanced analytical techniques such as Transmission Electron …
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Optical Response Of Finite And Extended Systems
… response of hydrogen-passivated Si and Ge nanoclusters which exhibit many interesting properties and have many promising applications. Our method is non-perturbative and in principle we can get the non-linear optical response. Along these lines we developed a second method by which we can …