First Principles Investigations of Boron Nanostructures

硼纳米结构的第一性原理研究

• 批准号: 1104974
• 负责人: Sohrab Ismail-Beigi
• 金额: $ 30万
• 依托单位: Yale University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-08-01 至 2016-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1104974&HistoricalAwards=false
• 关键词: First; Principles; Investigations; Boron; Nanostructures

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.

技术摘要这一奖项支持理论和计算研究，该研究的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特性。近年来，由于其新颖和异常的结构，机械性能和电子特性，硼纳米材料一直是越来越多的科学兴趣和研究的主题。 这些特性不同于基于碳，纳米纤维，纳米管或Buckyballs等碳的知名纳米材料的特性，并且可能在设备应用中证明可靠且有用。 阐明硼纳米系统异常行为的根本原因，进一步了解原子几何形状，异常粘结方案和电子行为，这些行为在降低的尺寸系统中出现。 PI将研究与以下主要主题相关的一系列问题：（i）沉积在过渡金属表面上以形成类似板状结构的硼原子的趋势（或缺乏）； （ii）当金属原子掺入其中以形成金属孔时，硼片的稳定结构和组成； （iii）在结构和特性方面，金属孔纳米管上曲率的后果，以帮助设计自然形成小纳米结构的材料； （iv）金属孔纳米系统对氢存储的潜力。该奖项的教育部分集中在努力上，这些努力将通过研究生和本科生的指导来传播计算凝结物质理论和材料物理学的兴趣。本科生将继续接受培训，并将在学习固态和计算物理学的同时对纳米结构进行研究。 PI还将通过与高中科学老师合作开发教学模块，继续并扩大他在少数民族统治的纽黑文公立学校中的外展活动。这些模块，教学课程和相关套件通过使用电子设备和媒体作为送货工具来帮助高中级的教学材料科学，物理，化学和工程。 这些模块将通过为高中教师组织的研讨会展示，以帮助将这些材料纳入课堂，从而吸引了可能考虑科学或工程学学位和职业的学生的兴趣。非技术摘要该奖项支持理论和计算研究，该研究的重点是研究，理解和预测由硼原子组成的非常小的结构的特性，而硼原子的大小是人毛的大小。近年来，由于其新颖和不寻常的结构，机械和电子特性，这种材料一直是科学兴趣和研究增加的主题。 这些特性不同于基于碳的知名材料的特性，并且可能在各种设备应用中证明稳健且有用。 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;当金属原子掺入其中时，硼片的稳定结构和组成；以及金属孔材料在氢存储中的潜在用途。该奖项的教育部分集中在努力上，这些努力将通过研究生和本科生的指导来传播计算凝结物质理论和材料物理学的兴趣。本科生将继续接受培训，并将在学习固态和计算物理学的同时对纳米结构进行研究。 PI还将通过与高中科学老师合作开发教学模块，继续并扩大他在少数民族统治的纽黑文公立学校中的外展活动。这些模块，教学课程和相关套件通过使用电子设备和媒体作为送货工具来帮助高中级的教学材料科学，物理，化学和工程。 这些模块将通过为高中教师组织的研讨会展示，以帮助将这些材料纳入课堂，从而吸引了可能考虑科学或工程学学位和职业的学生的兴趣。