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

Journal Article · Fri Apr 24 04:00:00 UTC 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4915199· OSTI ID:22391532

Ng, Wei Chun; Yoon, Tiem Leong ^[1]; Lim, Thong Leng ^[2]

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1. School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia)
2. Faculty of Engineering and Technology, Multimedia University, Melacca Campus, 75450 Melaka (Malaysia)

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.

• OSTI ID: 22391532
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1657; ISSN 0094-243X; ISSN APCPCS
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
ATOMIC CLUSTERS
ATOMS
BORON
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
GROUND STATES
LIMITING VALUES
OPTIMIZATION
POTENTIAL ENERGY
RANDOMNESS
SURFACES
SYMMETRY