First Principles Investigations of Boron Nanostructures

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TECHNICAL SUMMARYThis award supports theoretical and computational research that is focused on applying first principles theory and calculations to study, understand, and predict the properties of boron nanostructures. In recent years, boron nanomaterials have been the subject of increasing scientific interest and investigation due to their novel and unusual structural, mechanical, and electronic properties. These properties differ from those of better-known nanomaterials based on carbon such as graphene, nanoribbons, nanotubes or buckyballs, and may prove robust and useful in device applications. Elucidating the underlying reasons for the unusual behavior of boron nanosystems furthers understanding of the atomic geometries, unusual bonding schemes, and electronic behaviors that emerge in reduced dimensional systems. The PI will investigate a range of problems related to the following main topics: (i) the tendency (or lack thereof) of boron atoms deposited on transition metal surfaces to form sheet-like structures; (ii) the stable structures and compositions of boron sheets when metal atoms are incorporated onto them to form metal-borides; (iii) the ramifications of curvature on metal-boride nanotubes in terms of structure and properties to help design materials that naturally form small nanostructures; and (iv) the potential of metal-boride nanosystems for hydrogen storage. The educational component of this award concentrates on efforts that will disseminate knowledge and interest in computational condensed matter theory and materials physics through mentorship of graduate and undergraduate students. Undergraduate students will continue to be trained and will perform research on nanostructures while learning solid-state and computational physics. The PI will also continue and expand his outreach activities in minority-dominated New Haven local public schools by developing teaching modules in collaboration with high school science teachers. The modules, teaching curricula, and associated kits help in teaching materials science, physics, chemistry, and engineering at a high school level by using electronic devices and media as the delivery vehicles. These modules will be showcased via workshops organized for high school teachers to help incorporate this material in the classroom and thereby captivate the interest of students who may consider degrees and careers in science or engineering. NON-TECHNICAL SUMMARY This award supports theoretical and computational research that is focused on studying, understanding, and predicting the properties of very small structures made up of boron atoms that are some one-millionth the size of the human hair. In recent years, such materials have been the subject of increasing scientific interest and investigation due to their novel and unusual structural, mechanical, and electronic properties. These properties differ from those of better-known materials based on carbon, and may prove robust and useful in various device applications. Elucidating the underlying reasons for the unusual behavior of boron materials furthers understanding of the atomic geometries, unusual bonding schemes, and electronic behaviors that emerge in systems that are confined along various spatial dimensions.Using theoretical and parameter-free computational tools, the PI will investigate a range of problems such as whether boron atoms deposited on transition metal surfaces will form sheet-like structures; the stable structures and compositions of boron sheets when metal atoms are incorporated onto them; and the potential use of metal-boride materials for hydrogen storage. The educational component of this award concentrates on efforts that will disseminate knowledge and interest in computational condensed matter theory and materials physics through mentorship of graduate and undergraduate students. Undergraduate students will continue to be trained and will perform research on nanostructures while learning solid-state and computational physics. The PI will also continue and expand his outreach activities in minority-dominated New Haven local public schools by developing teaching modules in collaboration with high school science teachers. The modules, teaching curricula, and associated kits help in teaching materials science, physics, chemistry, and engineering at a high school level by using electronic devices and media as the delivery vehicles. These modules will be showcased via workshops organized for high school teachers to help incorporate this material in the classroom and thereby captivate the interest of students who may consider degrees and careers in science or engineering.