First Principles Investigations of Boron Nanostructures

该奖项支持理论和计算研究，重点是应用第一原理理论和计算来研究，理解和预测硼纳米结构的性质。近年来，硼纳米材料由于其新颖和不寻常的结构，机械和电子性能而成为越来越多的科学兴趣和研究的主题。 这些性质不同于基于碳的更知名的纳米材料，如石墨烯、纳米带、纳米管或巴基球，并且可以证明在器件应用中是稳健和有用的。 阐明硼纳米系统的不寻常行为的根本原因，进一步了解原子的几何形状，不寻常的键合方案，以及在降维系统中出现的电子行为。 PI将调查与以下主要主题相关的一系列问题：（i）趋势（ii）当金属原子结合到硼片上以形成金属硼化物时，硼片的稳定结构和组成;（iii）曲率对金属硼化物纳米管在结构和性质方面的影响，以帮助设计自然形成小纳米结构的材料;以及（iv）金属硼化物纳米系统用于储氢的潜力。该奖项的教育部分集中在通过指导研究生和本科生传播计算凝聚态理论和材料物理学知识和兴趣的努力。本科生将继续接受培训，并将在学习固态和计算物理的同时进行纳米结构研究。PI还将通过与高中科学教师合作开发教学模块，继续并扩大他在纽黑文当地以少数民族为主的公立学校的推广活动。这些模块、教学课程和相关工具包通过使用电子设备和媒体作为交付工具，帮助高中水平的科学、物理、化学和工程教材。 这些模块将通过为高中教师组织的研讨会进行展示，以帮助将这些材料纳入课堂，从而吸引可能考虑科学或工程学位和职业的学生的兴趣。该奖项支持理论和计算研究，重点是研究，理解和预测由硼原子组成的非常小的结构的性质，这些结构的大小约为人类头发的百万分之一。近年来，此类材料由于其新颖和不寻常的结构、机械和电子特性而成为越来越多的科学兴趣和研究的主题。 这些性质不同于那些更好的已知的基于碳的材料，并且可以证明在各种设备应用中是稳健和有用的。 阐明硼材料不寻常行为的根本原因，将进一步理解原子几何结构、不寻常的键合方案和出现在沿着各种空间维度受限的系统中的电子行为。使用理论和无参数计算工具，PI将研究一系列问题，例如沉积在过渡金属表面的硼原子是否会形成片状结构;当金属原子结合到硼片上时，硼片的稳定结构和组成;以及金属硼化物材料用于储氢的潜在用途。该奖项的教育部分集中在通过指导研究生和本科生传播计算凝聚态理论和材料物理学知识和兴趣的努力。本科生将继续接受培训，并将在学习固态和计算物理的同时进行纳米结构研究。PI还将通过与高中科学教师合作开发教学模块，继续并扩大他在纽黑文当地以少数民族为主的公立学校的推广活动。这些模块、教学课程和相关工具包通过使用电子设备和媒体作为交付工具，帮助高中水平的科学、物理、化学和工程教材。 这些模块将通过为高中教师组织的研讨会进行展示，以帮助将这些材料纳入课堂，从而吸引可能考虑科学或工程学位和职业的学生的兴趣。

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.