Guided basin-hopping search of small boron clusters with density functional theory

Autor:	Tiem Leong Yoon, Wei Chun Ng, Thong Leng Lim
Rok vydání:	2015
Předmět:	Chemistry chemistry.chemical_element Potential energy Maxima and minima Condensed Matter::Materials Science Search algorithm Potential energy surface Physics::Atomic and Molecular Clusters Density functional theory Statistical physics Atomic physics Ground state Boron Global optimization
Zdroj:	AIP Conference Proceedings.
ISSN:	0094-243X
DOI:	10.1063/1.4915199
Popis:	The search for the ground state structures of Boron clusters has been a difficult computational task due to the unique metalloid nature of Boron atom. Previous research works had overcome the problem in the search of the Boron ground-state structures by adding symmetry constraints prior to the process of locating the local minima in the potential energy surface (PES) of the Boron clusters. In this work, we shown that, with the deployment of a novel computational approach that incorporates density functional theory (DFT) into a guided global optimization search algorithm based on basin-hopping, it is possible to directly locate the local minima of small Boron clusters in the PES at the DFT level. The ground-state structures search algorithm as proposed in this work is initiated randomly and needs not a priori symmetry constraint artificially imposed throughout the search process. Small sized Boron clusters so obtained compare well to the results obtained by similar calculations in the literature. The electronic properties of each structures obtained are calculated within the DFT framework.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5d0ece07d4396923b9324c68dec810e0 https://doi.org/10.1063/1.4915199 Zobrazit plný text záznamu