First Principles Investigations of Boron Nanostructures

技术概述：该奖项支持硼纳米材料的计算和理论研究以及教育。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（如磁性、光学响应、弹性和塑性行为或异常电荷输运）联系起来的模型。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、稳定性和电子状态。近年来，硼纳米材料已成为科学研究的热点。一个驱动力是这样的硼系统应该具有新颖和不寻常的结构、机械和电子特性。这些特性不同于众所周知的纳米材料，如碳纳米管，可能在设备应用中被证明是强大和有用的。因此，它们可能会扩大可访问和可修改的纳米尺度材料特性库。PI最近发现了一种新型的硼纳米结构，它比迄今为止已知的结构具有更高的稳定性。他提供了这些和其他硼纳米系统中键合性质的物理图像，解释了新结构稳定的原因。这些初步发现奠定了坚实的基础，也开辟了新的、未开发的、令人兴奋的研究领域。更一般地说，这一领域的研究进一步加深了我们对纳米结构和降维系统的原子几何形状、稳定性、不寻常的键合方案和电子行为的理解。这项研究的一个目标是在多个方向上推进我们对纳米结构的理解。其中包括二维片状硼的性质。石墨烯用于碳纳米管的硼类似物，由这些薄片构建的硼纳米管，以及掺杂各种原子时硼片和纳米管的响应和特性。这项研究将通过与耶鲁大学的Pfefferle小组的合作而得到加强，该小组可以制造并进行硼纳米管结构的实验研究。这种理论与实验的交叉具有理论对该领域产生直接影响的潜力。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计划开发一门高级研究生水平的固态理论课程。本科生将继续接受训练，并在学习固态和计算物理的同时进行硼纳米结构的研究。PI将继续并扩大他在以少数族裔为主的本地公立学校的科学教育参与，包括：(a)协助策划和评判科学展览和竞赛，(b)在本地公立学校的机器人课程中指导和辅导学生，以及(c)为年轻学生制作一套演示文稿，向他们介绍计算机芯片、led、CD播放机、激光、显示器、闪存等常见物体背后的关键材料、物理和技术理念。这些演讲的目的是教育年轻学生，并吸引那些可能考虑攻读科学或工程学位或职业的人的兴趣。非技术总结：该奖项支持涉及硼元素的材料和原子结构的计算和理论研究以及教育，并且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，硼原子是否有特定的排列方式，如片状或管状，特别稳定或能够承受各种物理和化学压力。这些结构有有趣的电子和化学性质吗？基于碳的类似结构，比如纳米直径的管和纳米尺度？足球、?更出名。它们有可能成为未来电子设备和传感器技术的基础。硼基纳米结构的研究较少，但最近的进展表明，硼基纳米结构可能比碳类似物更有优势，或者在开发纳米级电子学方面提供有用的灵活性。硼具有丰富的化学性质，具有重要的基础意义。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计划开发一门高级研究生水平的固态理论课程。本科生将继续接受训练，并在学习固态和计算物理的同时进行硼纳米结构的研究。PI将继续并扩大他在以少数族裔为主的本地公立学校的科学教育参与，包括：(a)协助策划和评判科学展览和竞赛，(b)在本地公立学校的机器人课程中指导和辅导学生，以及(c)为年轻学生制作一套演示文稿，向他们介绍计算机芯片、led、CD播放机、激光、显示器、闪存等常见物体背后的关键材料、物理和技术理念。这些演讲的目的是教育年轻学生，并吸引那些可能考虑攻读科学或工程学位或职业的人的兴趣。

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.