Yakobson, Boris I.2016-01-252016-01-252014-122014-07-29December 2Liu, Yuanyue. "Computational study of synthesis, structure, property and application of low-dimensional materials." (2014) Diss., Rice University. <a href="https://hdl.handle.net/1911/88104">https://hdl.handle.net/1911/88104</a>.https://hdl.handle.net/1911/88104Low-dimensional materials have attracted intense interest due to their unconventional properties and promising potential for applications. In this thesis, state-of-art computational methods are employed to study the syntheses, structures, properties, and applications of low-dimensional materials, including carbon nanotube, graphene, boron nitride and transition metal dichalcogenides. Special focus is given to the atomistic mechanism of chemical vapor deposition growth, defect structure and properties, Li-ion battery, and catalytic hydrogen production. Design of novel materials based on Materials Genome approach will also be presented.application/pdfengCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.low-dimensional materialsThesis2016-01-25