First Principles Investigations of Boron Nanostructures

技术概述：该奖项支持计算和理论研究，以及有关硼纳米材料的教育。材料物理学的理论工作提供了将微观机制与观察到的现象联系起来的模型，如磁性、光学响应、弹性和塑性行为或异常电荷传输。PI将应用精确的第一性原理理论技术来研究硼纳米结构的结构、稳定性和电子态。近年来，硼纳米材料已经成为越来越多的科学兴趣和研究对象。驱动力之一是这样的硼系统应该具有新颖和不同寻常的结构、机械和电子性能。这些性质不同于著名的纳米材料，如碳纳米管，并可能被证明是坚固和有用的设备应用。因此，它们可能会扩大可访问和可修改的纳米材料性质的库。PI最近发现了一类新的硼纳米结构，具有比迄今已知的更高的稳定性。他提供了这些和其他硼纳米系统中成键性质的物理图像，解释了新结构稳定性的原因。这些初步发现奠定了坚实的基础，也开辟了新的、未开发的和令人兴奋的调查领域。更广泛地说，这一领域的研究加深了我们对纳米结构和降维体系的原子几何结构、稳定性、异常成键方式和电子行为的理解，这项研究的目的是从多个方向促进我们对纳米结构的理解。这些包括二维片状形式的硼的性质？用于碳纳米管的石墨烯的硼类似物，由这些片状构造的硼纳米管，以及在掺杂各种原子时硼片和纳米管的响应和性质。这项研究将通过与耶鲁大学Pfefferle小组的合作得到加强，该小组可以制造和进行硼纳米管结构的实验研究。这种理论和实验的交叉使理论有可能对该领域产生直接影响。该奖项支持旨在通过指导研究生和本科生传播计算凝聚态理论知识和兴趣的教育活动。PI计划为研究生级别的高级固态理论课程开发一门课程。本科生将继续接受培训，并将在学习固体和计算物理的同时进行硼纳米结构的研究。PI将继续并扩大他在少数族裔占主导地位的当地公立学校的科学教育方面的参与：(A)在科学博览会和比赛中帮助计划和评判，(B)指导和辅导当地公立学校机器人课程的学生，以及(C)为年轻学生开发一套演示文稿，向他们介绍计算机芯片、LED、CD播放机、激光、显示器、闪存等常见物品背后的关键材料物理和技术理念，演讲的目的既是为了教育年轻的学生，也是为了吸引那些可能考虑在科学或工程领域获得学位或职业的人的兴趣。非技术摘要：该奖项支持计算和理论研究，以及涉及元素硼的原子材料和结构的教育，这些元素至少有一个维度非常小，最多只有几十亿分之一米长，或者换句话说，在几个原子的长度尺度上。PI将使用基于强大算法和软件的计算机模拟来预测硼纳米结构的性质。特别令人感兴趣的是，是否有特殊的硼原子排列，如片状或管状，特别稳定或能够承受各种物理和化学压力。这些结构有没有有趣的电子和化学性质？以碳为基础的类似结构，如纳米管子和纳米尺度的足球？更为人所知。它们有可能成为未来电子设备和传感器技术的基础。基于硼的纳米结构的研究较少，但最近的进展表明，它们可能比它们的碳类似物具有优势，或者可能在寻求在纳米尺度上发展电子学方面提供有用的灵活性。该奖项支持旨在通过指导研究生和本科生传播计算凝聚态理论知识和兴趣的教育活动。PI计划为研究生级别的高级固态理论课程开发一门课程。本科生将继续接受培训，并将在学习固体和计算物理的同时进行硼纳米结构的研究。在少数族裔占主导地位的本地公立学校，私隐专员会继续和扩大参与科学教育的工作，包括：(A)在科学展和比赛中协助策划和评审；(B)在本地公立学校的机器人课程中辅导和辅导学生；以及(C)为年青学生制作一套讲座，向他们介绍电脑芯片、发光二极管、CD播放机、雷射、显示器、闪存等常见物品背后的主要材料和技术概念。

TECHNICAL SUMMARY:This award supports computational and theoretical research, and education on Boron nanomaterials. Theoretical work in materials physics provides models that link microscopic mechanisms to observed phenomena such as magnetism, optical response, elastic and plastic behavior, or unusual charge transport. The PI will apply accurate first principles theoretical techniques to study the structure, stability, and electronic states of boron nanostructures.Boron nanomaterials have been the subject of increasing scientific interest and investigation in recent years. One driving force is that such boron systems should have novel and unusual structural, mechanical, and electronic properties. These properties differ from those of well-known nanomaterials such as carbon nanotubes and may prove robust and useful in device applications. So they may enlarge the library of nanoscale materials properties that are accessible and modifiable.The PI has recently discovered a novel class of boron nanostructures with higher stability than those known to date. He has provided a physical picture of the nature of bonding in these and other boron nanosystems that explains the reasons for the stability of the new structures. These initial findings lay a firm foundation and also open new, unexplored, and exciting areas of investigation. More generally, research in this area furthers our understanding of the atomic geometries, stability, unusual bonding schemes, and electronic behaviors of nanostructures and reduced dimensional systems.A goal of this research is to advance our understanding of nanostructures in multiple directions. These include the properties of two-dimensional sheet-like forms of boron?the boron analogues of graphene for carbon nanotubes, boron nanotubes constructed from these sheets, and the response and properties of boron sheets and nanotubes when doped with a variety of atoms.This research will be enhanced through collaboration with the Pfefferle group at Yale, a group that can fabricate and carry out experimental studies boron nanotubular structures. This intersection of theory and experiment holds potential for theory to have a direct impact on the field.This award supports educational activities that aim to disseminate knowledge and interest in computational condensed matter theory through mentorship of graduate and undergraduate students. The PI plans to develop a curriculum for an advanced graduate-level solid-state theory course. Undergraduate students will continue to be trained and will perform research on boron nanostructures while learning solid-state and computational physics. The PI will continue and expand his participation in science education at minority-dominated local public schools by: (a) helping plan and judge at science fairs and competitions, (b) mentoring and tutoring students in a robotics class at a local public school, and (c) developing a set of presentations for young students to introduce them to the key materials physics and technological ideas behind common objects such as computer chips, LEDs, CD players, lasers, displays, flash memory, etc. The presentations are aimed both at educating young students and captivating the interest of those who may consider a degree or career in science or engineering.NONTECHNICAL SUMMARY:This award supports computational and theoretical research, and education on materials and structures of atoms that involve the element boron and have at least one dimension that is very small, at most a few billionths of a meter in length or, put another way, on the length scale of a few atoms. The PI will use computer simulations based on powerful algorithms and software to predict the properties of boron nanostructures. Of particular interest is whether there are specific arrangements of boron atoms, like sheets or tubes, that are particularly stable or able to withstand various physical and chemical stresses. Do these structures have interesting electronic and chemical properties? Similar structures based on carbon, like nanometer diameter tubes and nanometer scale ?soccer balls,? are much better known. They hold potential to form the basis of future technologies for electronic devices and sensors. Boron based nanoscale structures are less well studied, but recent advances suggest that they may possess advantages over their carbon analogs or may provide useful flexibility in the quest to develop electronics on the nanoscale. Boron has a rich chemistry and is of considerable fundamental interest.This award supports educational activities that aim to disseminate knowledge and interest in computational condensed matter theory through mentorship of graduate and undergraduate students. The PI plans to develop a curriculum for an advanced graduate-level solid-state theory course. Undergraduate students will continue to be trained and will perform research on boron nanostructures while learning solid-state and computational physics. The PI will continue and expand his participation in science education at minority-dominated local public schools by: (a) helping plan and judge at science fairs and competitions, (b) mentoring and tutoring students in a robotics class at a local public school, and (c) developing a set of presentations for young students to introduce them to the key materials physics and technological ideas behind common objects such as computer chips, LEDs, CD players, lasers, displays, flash memory, etc. The presentations are aimed both at educating young students and captivating the interest of those who may consider a degree or career in science or engineering.