Modelling gold nanoparticles using the second moment approximation to the tight-binding model potential

dc.contributor.advisorKycia, Stefan W.
dc.contributor.authorLeisti, Tim of Physicsen_US of Guelphen_US of Scienceen_US
dc.description.abstractAn investigation of the temperature and size dependant structural properties of gold nanoparticles was performed. Using a molecular dynamics simulation and the second moment approximation to the tight-binding model potential, a series of nanoparticles ranging in diameter from 1.0 nm to 5.3 nm were simulated over a range of temperatures. To improve the accuracy of the results, a new set of potential parameters had to be derived. Results from the simulated nanoparticles showed significant contraction of the nearest neighbour distances with decreasing nanoparticle size, as well as a dependence on the radial distance from the centre of the nanoparticle. Thermal expansion coefficients of the nanoparticles were calculated and observed to be fairly constant over the range of sizes studied. Most sizes showed expansion greater than the thermal expansion of simulated bulk gold. These results indicated both the abilities and limitations of the tight-binding potential for use on nano-scale systems.en_US
dc.publisherUniversity of Guelphen_US
dc.rights.licenseAll items in the Atrium are protected by copyright with all rights reserved unless otherwise indicated.
dc.subjecttemperature dependanten_US
dc.subjectsize dependenten_US
dc.subjectstructural propertiesen_US
dc.subjectgold nanoparticlesen_US
dc.subjectmolecular dynamics simulationen_US
dc.subjectsecond moment approximationen_US
dc.subjecttight-binding model potentialen_US
dc.titleModelling gold nanoparticles using the second moment approximation to the tight-binding model potentialen_US


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