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Yakobson, Boris I Liu, Mingjie 2017-07-31T17:46:17Z 2017-12-01T06:01:04Z 2016-12 2016-08-30 December 2016 2017-07-31T17:46:17Z Liu, Mingjie. "Computational Study of Carbon-Based Low-Dimensional Materials on Structures, Properties and Applications." (2016) Diss., Rice University. <a href="https://hdl.handle.net/1911/95612">https://hdl.handle.net/1911/95612</a>. https://hdl.handle.net/1911/95612 Low-dimensional materials including both 1D and 2D scenarios exhibit unique properties distinguished from their bulk states. In this thesis, computational modeling of low-dimensional materials on their structures, properties and applications has been investigated. First-principles simulations are employed to investigate the following topics. First of all in the 1D scenario, a comprehensive study on carbyne-one dimensional carbon chain-from its structure to properties has been conducted, and the extreme mechanical performance and intriguing metal-insulator transition under tension has been demonstrated. The properties of proposed 1D boron nanostructures have also been investigated and a constant-tension structural transition between two boron phases has been revealed. Secondly, two examples for the energy application of low-dimensional materials have been presented. The first example contains the energy storage with graphene and its derivatives applied in Li-ion batteries as well as the examination on the lithium nucleation process on graphene. The second example is the exploration of the energy conversion with N-doped carbon materials as effective catalysts in electrochemical reduction of CO2. Lastly, the simplified model- jellium model- has been applied in carbon nanotube growth. The termination effect and the chiral selectivity in CNT growth have been investigated. application/pdf eng Copyright 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 materials Computational modeling Carbyne 1D-boron Graphene Jellium model Computational Study of Carbon-Based Low-Dimensional Materials on Structures, Properties and Applications Thesis Text 2017-12-01 Materials Science and NanoEngineering Engineering Rice University Doctoral Doctor of Philosophy Computational materials science open.access