Bonding in the metallic molecular solid α-Gallium. (17th November 2018)

• Record Type: Journal Article
• Authors: Remsing, Richard C.; Sun, Jianwei; Waghmare, Umesh V.; Klein, Michael L.
• Is Part Of: Molecular physics. Volume 116:Number 21/22(2018)
• Page Start: 3372
• Page End: 3379
• Publication Date: 2018-11-17
• Subjects: Ab initio molecular dynamics simulations -- SCAN -- density functional theory -- maximally localised Wannier functions -- chlorine; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2018.1487598
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: Solid, liquid and alloyed phases of gallium play a role in a variety of important technological applications. While many of the gallium phases involved in these applications are metallic, some have been proposed or are known to contain covalently bound Ga dimers. Thus, understanding the nature of bonding in Ga is crucial to the development of Ga-based materials. The solid phase of gallium at ambient conditions, α -Ga, is metallic and composed of molecular dimers, and can serve as a testing ground for studying gallium bonding with electronic structure calculations. We use density functional theory-based molecular dynamics simulations in conjunction with maximally localised Wannier functions to examine the nature of chemical bonding in α -Ga. We propose a geometric criterion for defining various bonding environments, which enables the quantification of covalent and weak bonds in solid gallium. We additionally connect the bonding structure of α -Ga to its phonon density of states and discuss similarities and differences with diatomic halogen crystals. GRAPHICAL ABSTRACT: