Ground State Structures Of Small Boron And Boron-Carbon Clusters Via Density Functional Tight Binding And Density Functional Theory
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Date
2019-03
Authors
Lian, Ming Huei
Journal Title
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Publisher
Universiti Sains Malaysia
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).
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Keywords
Ground State Structures Of Small Boron , Boron-Carbon Clusters , Density Functional Tight Binding , Density Functional Theory