Related Experiment Video
Updated: Jun 8, 2026
Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of Chalcogenidoplumbates(II or IV)
Published on: December 29, 2016
First-principles determination of the ground-state structure of LiBH4
Adem Tekin1, Riccarda Caputo, Andreas Züttel
1Informatics Institute, Istanbul Technical University, 34469 Maslak, Istanbul, Turkey. adem.tekin@be.itu.edu.tr
Abstract:
The potential energy surface of LiBH4 is investigated by a ground-state search method based on simulated annealing and first-principles density functional theory calculations. A new stable orthogonal structure with Pnma symmetry is found, which is 9.66 kJ/mol lower in energy than the proposed Pnma structure by Soulié et al. [J. Alloys Compd. 346, 200 (2002)]. For the high-temperature structure, we suggest a new monoclinic P2/c structure, which is 21.26 kJ/mol over the ground-state energy and shows no lattice instability.
Related Concept Videos
02:27Predicting Molecular Geometry
02:54Lewis Structures of Molecular Compounds and Polyatomic Ions
02:52VSEPR Theory and the Basic Shapes
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
04:01VSEPR Theory and the Effect of Lone Pairs
03:35Hybridization of Atomic Orbitals II