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Research Spending & Results

Award Detail

Doing Business As Name:Emory University
  • Michael C Heaven
  • (404) 727-6617
Award Date:06/17/2021
Estimated Total Award Amount: $ 454,872
Funds Obligated to Date: $ 146,960
  • FY 2021=$146,960
Start Date:08/01/2021
End Date:07/31/2024
Transaction Type:Grant
Awarding Agency Code:4900
Funding Agency Code:4900
CFDA Number:47.049
Primary Program Source:040100 NSF RESEARCH & RELATED ACTIVIT
Award Title or Description:Intermetallic and Extraordinary Bonds of Beryllium and the Alkaline Earth Metals
Federal Award ID Number:2055579
DUNS ID:066469933
Parent DUNS ID:066469933
Program:Chem Struct,Dynmcs&Mechansms A
Program Officer:
  • Christopher Elles
  • (703) 292-7911

Awardee Location

Street:1599 Clifton Rd NE, 4th Floor
Awardee Cong. District:05

Primary Place of Performance

Organization Name:Emory University
Cong. District:05

Abstract at Time of Award

In this project, supported by the Chemical Structure, Dynamics and Mechanisms-A (CSDM-A) Program in the Division of Chemistry, Professor Michael C. Heaven and his research group at Emory University are investigating the unusual chemical bonds formed by atoms called alkaline earth metals. Metallic and intermetallic bonding of the alkaline-earth metals is a subject of both conceptual and practical importance. The bonds formed by alkaline earth metals show erratic trends, with the most unpredictable behavior exhibited by molecules that contain the element beryllium (Be). The chemistry of Be is under-explored owing to its toxicity, but its compounds exhibit unique and valuable properties. For example, beryllium alloys are used as lightweight structural materials due to their exceptional strength to weight ratios. The remarkable durability of the metal is reflected by the fact that it is used as a plasma-facing material in extremely high-temperature fusion reactors. A common type of chemical bond is called a covalent single bond, where two electrons are shared by two atoms, each atom of the pair typically contributing one electron to the bond. Beryllium atoms are unusual in that they often form what are called dative covalent bonds, where both bonding electrons are provided by the other atom. Professor Heaven and his research group use specialized instrumentation to characterize the structure and properties of small molecules containing alkaline earth metals, including bonds with another type of atom called alkali metals. This research project provides new insights into chemical bonding in general, including data that can be used to test new theories to describe bonding and to help in the prediction of the properties of novel compounds for technological applications. The molecules under examination include diatomics that have been proposed as the basic units (called qubits) for quantum information storage and quantum computing. The graduate students engaged in this project receive advanced training in both experimental and theoretical chemistry. Undergraduate students from institutions in the Atlanta University Center Consortium (AUCC) are also involved in the project, providing research opportunities for undergraduate students from historically Black colleges and universities (HBCUs). Undergraduate researchers receive technical training related to the investigation of bonding mechanisms, and also develop important career skills, such as networking, manuscript preparation, and oral presentation of research results. At present, the experimental data needed to evaluate high-level quantum chemical models for compounds containing beryllium and the heavier alkaline earth metals are lacking. This validation is necessary to establish confidence in the computational methods that are used to identify compounds with valuable physical and chemical properties. Experimental studies of prototypical compounds are the primary objectives of this research. Spectroscopic techniques, including laser-induced fluorescence (LIF) and pulsed-field ionization-zero electron kinetic energy (PFI-ZEKE) measurements, are being applied to gas-phase molecules and ions to obtain structural and thermodynamic properties. The species being examined include LiBeLi, which is predicted to have a 3-center 4-electron bond, Li4Be2, where the Be2 sub-unit is thought to have two sigma-bonds with no pi-bonding contribution, and Li6Be2 where quantum calculations predict an unprecedented Be-Be triple bond. In addition to the experimental spectroscopic work, this project employs computational studies that utilize complete active space self-consistent field (CASSCF) and multi-reference configuration interaction (MRCI) methods. The research provides graduate, undergraduate, and post-doctoral research students with advanced training in experimental and theoretical methods. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

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