Journal
MOLECULAR PHYSICS
Volume 116, Issue 21-22, Pages 3372-3379Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2018.1487598
Keywords
Ab initio molecular dynamics simulations; SCAN; density functional theory; maximally localised Wannier functions; chlorine
Funding
- Center for the Computational Design of Functional Layered Materials, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012575]
- National Science Foundation through major research instrumentation [1625061]
- US Army Research Laboratory [W911NF-16-2-0189]
- Direct For Computer & Info Scie & Enginr
- Division Of Computer and Network Systems [1625061] Funding Source: National Science Foundation
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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, -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 -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 -Ga to its phonon density of states and discuss similarities and differences with diatomic halogen crystals. [GRAPHICS] .
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