skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Ab-initio crystal structure prediction. A case study: NaBH{sub 4}

Abstract

Crystal structure prediction from first principles is still one of the most challenging and interesting issue in condensed matter science. we explored the potential energy surface of NaBH{sub 4} by a combined ab-initio approach, based on global structure optimizations and quantum chemistry. In particular, we used simulated annealing (SA) and density functional theory (DFT) calculations. The methodology enabled the identification of several local minima, of which the global minimum corresponded to the tetragonal ground-state structure (P4{sub 2}/nmc), and the prediction of higher energy stable structures, among them a monoclinic (Pm) one was identified to be 22.75 kJ/mol above the ground-state at T=298 K. In between, orthorhombic and cubic structures were recovered, in particular those with Pnma and F4-bar 3m symmetries. - Graphical abstract: The total electron energy difference of the calculated stable structures. Here, the tetragonal (IT 137) and the monoclinic (IT 6) symmetry groups corresponded to the lowest and the highest energy structures, respectively. Highlights: > Potential energy surface of NaBH{sub 4} is investigated. > This is done a combination of global structure optimizations based on simulated annealing and density functional calculations. > We successfully reproduced experimentally found tetragonal and orthorhombic structures of NaBH{sub 4}. > Furthermore, we foundmore » a new stable high energy structure.« less

Authors:
 [1];  [2]
  1. ETH Zuerich, Department of Chemistry and Applied Biosciences, Laboratory of Inorganic Chemistry, Wolfgang-Pauli Str 10, CH-8093 Zuerich (Switzerland)
  2. Informatics Institute, Istanbul Technical University, 34469 Maslak, Istanbul (Turkey)
Publication Date:
OSTI Identifier:
21580145
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 184; Journal Issue: 7; Other Information: DOI: 10.1016/j.jssc.2011.05.006; PII: S0022-4596(11)00227-1; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANNEALING; BOROHYDRIDES; DENSITY FUNCTIONAL METHOD; FORECASTING; MONOCLINIC LATTICES; OPTIMIZATION; ORTHORHOMBIC LATTICES; POTENTIAL ENERGY; SIMULATION; SYMMETRY GROUPS; TETRAGONAL LATTICES; BORON COMPOUNDS; CALCULATION METHODS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; ENERGY; HEAT TREATMENTS; HYDROGEN COMPOUNDS; VARIATIONAL METHODS

Citation Formats

Caputo, Riccarda, E-mail: riccarda.caputo@inorg.chem.ethz.ch, and Tekin, Adem, E-mail: adem.tekin@be.itu.edu.tr. Ab-initio crystal structure prediction. A case study: NaBH{sub 4}. United States: N. p., 2011. Web. doi:10.1016/j.jssc.2011.05.006.
Caputo, Riccarda, E-mail: riccarda.caputo@inorg.chem.ethz.ch, & Tekin, Adem, E-mail: adem.tekin@be.itu.edu.tr. Ab-initio crystal structure prediction. A case study: NaBH{sub 4}. United States. doi:10.1016/j.jssc.2011.05.006.
Caputo, Riccarda, E-mail: riccarda.caputo@inorg.chem.ethz.ch, and Tekin, Adem, E-mail: adem.tekin@be.itu.edu.tr. Fri . "Ab-initio crystal structure prediction. A case study: NaBH{sub 4}". United States. doi:10.1016/j.jssc.2011.05.006.
@article{osti_21580145,
title = {Ab-initio crystal structure prediction. A case study: NaBH{sub 4}},
author = {Caputo, Riccarda, E-mail: riccarda.caputo@inorg.chem.ethz.ch and Tekin, Adem, E-mail: adem.tekin@be.itu.edu.tr},
abstractNote = {Crystal structure prediction from first principles is still one of the most challenging and interesting issue in condensed matter science. we explored the potential energy surface of NaBH{sub 4} by a combined ab-initio approach, based on global structure optimizations and quantum chemistry. In particular, we used simulated annealing (SA) and density functional theory (DFT) calculations. The methodology enabled the identification of several local minima, of which the global minimum corresponded to the tetragonal ground-state structure (P4{sub 2}/nmc), and the prediction of higher energy stable structures, among them a monoclinic (Pm) one was identified to be 22.75 kJ/mol above the ground-state at T=298 K. In between, orthorhombic and cubic structures were recovered, in particular those with Pnma and F4-bar 3m symmetries. - Graphical abstract: The total electron energy difference of the calculated stable structures. Here, the tetragonal (IT 137) and the monoclinic (IT 6) symmetry groups corresponded to the lowest and the highest energy structures, respectively. Highlights: > Potential energy surface of NaBH{sub 4} is investigated. > This is done a combination of global structure optimizations based on simulated annealing and density functional calculations. > We successfully reproduced experimentally found tetragonal and orthorhombic structures of NaBH{sub 4}. > Furthermore, we found a new stable high energy structure.},
doi = {10.1016/j.jssc.2011.05.006},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = 7,
volume = 184,
place = {United States},
year = {2011},
month = {7}
}