Identifying the Structure of a Novel Metallo-Organic Magnesium Material Using First‑Principle Calculations

Sunday, 9 October 2022: 14:00
Room 308 (The Hilton Atlanta)
W. A. Hollerman and J. M. Miller (University of Louisiana at Lafayette)
Triboluminescence (TL) is light emitted from a material when it undergoes fracture. While this effect has been known for over 400 years, no general theory has yet been developed to predict whether a material will emit TL. About 20 years ago, researchers used TL to patent a sensor capable of discerning the locations of an impact. Their simple design involved coating a structure with a triboluminescent material or creating a composite triboluminescent object. A sensor would then be embedded within the structure or mounted on its surface. Impacts to the structure would produce light, which would be recorded and analyzed to determine the location. In addition, researchers proposed that several different triboluminescent materials could be used and arranged at various locations. The advantage is that when an impact takes place, its location could be determined by the wavelength emitted. For example, by placing two different triboluminescent materials at known distances from the detector, it is possible to determine the approximate location of the impact by measuring the emitted wavelength.

In 1966, Hurt et al. published a paper in Nature that provided a recipe for synthesizing a novel metallo-organic compound known as europium tetrakis dibenzoylmethide triethylammonium. This material, sometimes known as europium tetrakis or EuD4TEA, emits red TL that is bright enough to be seen in daylight and has more than twice the emission yield of inorganic zinc sulfide doped with manganese (ZnS:Mn) when subjected to low energy impacts. Research has also shown that adding specific dopants to EuD4TEA can increase the triboluminescent emission yield by more than a factor of seven over ZnS:Mn, which is often used as a basis for comparison. In fact, EuD4TEA has been found to be one of the brightest known TL materials and is a potential candidate for application as an impact sensor.

In 2014, Fontenot et al. began research on a material similar to EuD4TEA using magnesium in place of europium in the metallo-organic structure. When first synthesized, this material was known as magnesium tetrakis or MgD4TEA and was found to have a bright blue emission when excited. However, this material did not emit TL. At the same time, an attempt was made to model the structure EuD4TEA from first principles. Since europium has a large atomic number, with a large number of electrons, it was not possible to completely model EuD4TEA due to computational memory restrictions. However, magnesium with its smaller atomic number (fewer electrons) can be modeled using our computer resources. Based on this analysis, the magnesium-based structure should most properly be called magnesium trikis dibenzoylmethide triethylammonium or MgD3TEA and not MgD4TEA. The purpose of this presentation is to present results from the analysis of MgD3TEA. Emphasis will be placed on understanding the material properties and chemistry of MgD3TEA.