Ground State Structures Of Small Boron And Boron-Carbon Clusters Via Density Functional Tight Binding And Density Functional Theory

dc.contributor.author	Lian, Ming Huei
dc.date.accessioned	2021-02-18T06:54:53Z
dc.date.available	2021-02-18T06:54:53Z
dc.date.issued	2019-03
dc.description.abstract	The objective of this study is to search for the ground state structure (GSS) of boron clusters (B3−B20) and boron-carbon (BC) clusters, B𝑥C𝑦 (3 ≤ 𝑥+𝑦 ≤ 10). The extended version of Modified Basin Hopping (EMBH) is used for the global minimum search. This is a two-stage calculation. In both stages, the global-minimization search algorithm, Modified Basin Hopping (MBH), is used to generate random structures. In the first stage, the random structures are locally optimized using Density Functional Tight Binding (DFTB) while in the second stage, the random structures are locally optimized using Density Functional Theory (DFT).	en_US
dc.identifier.uri	http://hdl.handle.net/123456789/11363
dc.language.iso	en	en_US
dc.publisher	Universiti Sains Malaysia	en_US
dc.subject	Ground State Structures Of Small Boron	en_US
dc.subject	Boron-Carbon Clusters	en_US
dc.subject	Density Functional Tight Binding	en_US
dc.subject	Density Functional Theory	en_US
dc.title	Ground State Structures Of Small Boron And Boron-Carbon Clusters Via Density Functional Tight Binding And Density Functional Theory	en_US
dc.type	Thesis	en_US

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