Citation

Lim, Thong Leng and Yoon, Tiem Leong and Lian, M. H. (2019) DFTB parameterization and its application for the global minimum search of the small boron-carbon clusters. Chemical Physics Letters, 716. pp. 207-210. ISSN 0009-2614

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Abstract

In this study, the extended version of Modified Basin Hopping (EMBH) is used to generate the lowest energy structures (LESs) for BC clusters. The usage of Density Functional Tight Binding in EMBH to screen through the potential energy surface reduces the overall time needed to locate the global minimum. The LESs generated match or mimic 37 out of 41 the LESs or low lying isomers reported by previous publications. New structures of , , and are also predicted in this study.

Item Type:	Article
Uncontrolled Keywords:	Boron-carbon
Subjects:	T Technology > TN Mining engineering. Metallurgy > TN275-325 Practical mining operations. Safety measures
Divisions:	Faculty of Engineering and Technology (FET)
Depositing User:	Ms Suzilawati Abu Samah
Date Deposited:	11 Feb 2022 02:35
Last Modified:	11 Feb 2022 02:35
URII:	http://shdl.mmu.edu.my/id/eprint/9112

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