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Title: Ground-state structures of Hafnium clusters

Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.
Authors:
;  [1] ;  [2]
  1. School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia)
  2. Faculty of Engineering and Technoloty, Multimedia University, Melaca Campus, 75450 Melaka (Malaysia)
Publication Date:
OSTI Identifier:
22391531
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1657; Journal Issue: 1; Conference: PERFIK 2014: National Physics Conference 2014, Kuala Lumpur (Malaysia), 18-19 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALGORITHMS; COVALENCE; DENSITY FUNCTIONAL METHOD; GROUND STATES; HAFNIUM; MANY-BODY PROBLEM; MOLECULAR CLUSTERS; MONTE CARLO METHOD; OPTIMIZATION; POTENTIALS; SILICON; TEMPERING; VALENCE