RUI: The Interaction of Radiation with Free and Confined Quantum Systems

RUI：辐射与自由量子系统和受限量子系统的相互作用

• 批准号: 0969386
• 负责人: Valeriy Dolmatov
• 金额: $ 5.73万
• 依托单位: University of North Alabama
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-01 至 2013-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0969386&HistoricalAwards=false
• 关键词: RUI; Interaction; Radiation; Free; Confined

This project is aimed at an advanced theoretical study and understanding of systems known as spherical endohedral fullerenes, designated as A@Cn. These are systems where a foreign atom A is captured and held inside the hollow carbon cage consisting of n-carbon atoms, Cn, termed a fullerene (also known as a bucky-ball). These systems were discovered only relatively recently and their study is only really beginning. There are a number of possible applications of these novel systems; thus the study of their fundamental properties is of both basic and applied (technological) importance. They are regarded as new building blocks for materials with unique properties, as containers for reversible energy storage, as ideal building blocks for the qubits of a quantum computer, as unique drug delivery "vehicles" in medical imaging and cancer therapy, etc. The current knowledge of their properties is far from complete. It is only over the latest decade or so that the structure of atoms A encapsulated (confined) inside fullerene cages, as well as their interaction with electromagnetic and charged-particle radiation, have fallen under intense scrutiny by theorists. As for experiment on these formations, it is in its infancy. In this project, various important aspects of the structure and dynamics of endohedral fullerenes will be studied. Specifically, the impact of confinement-produced effects due to the fullerene cage on the structure of the encapsulated atom, as well as ionization spectra of the atom A captured inside neutral fullerenes Cn, A@Cn, positively charged fullerene ions (cations, A@Cnz+) and negatively charged fullerence ions (anions, A@Cnz-). In addition atoms inside of multiwalled, nested, fullerenes (A@Cn@Cm@...@Ck) known as bucky-onions, will be investigated. Various models representing the effects of confinement will be used to address the problem at various levels of approximation. Existing computer programs will be generalized to include the effects of confinement, electron-electron interactions and dynamical polarization of carbon cages of endohedral fullerenes by the incoming radiation on the structure and dynamics of the encapsulated atoms. The research program is expected to reveal new properties of endohedral fullerenes of fundamental and technological significance. Collaboration with experimental groups will be purposefully sought to assure quality of the theoretical study. Thus, the calculational results will be provided to experimenters on gas-phase endohedral fullerenes to identify some of the most interesting and/or useful measurements which could be performed, thereby contributing synergy to the advancement of this promising, rapidly developing area of research.The involvement and active participation of undergraduate students in this project, with a special focus on students from underrepresented groups, will foster and strengthen integration of quality research and education at the University of North Alabama, as well as enhance the research infrastructure. The research will motivate undergraduate students to seek engagement in professional physics or other science and engineering careers. The results of research will be disseminated broadly to the scientific community. Society will benefit from the proposed activity by gaining new fundamental knowledge on natural phenomena with possibly important applications, and by the training of students who, early in their careers, will have acquired a unique professional experience. This, in turn, will significantly contribute to the benefit, health and vitality of science and engineering and the prosperity of society.

该项目旨在对被称为球形内嵌富勒烯（A@Cn）的系统进行先进的理论研究和理解。在这些系统中，外来原子A被捕获并保持在由n-碳原子Cn组成的中空碳笼内，称为富勒烯（也称为巴基球）。这些系统是最近才发现的，对它们的研究才刚刚开始。 这些新型系统有许多可能的应用;因此，对其基本性质的研究具有基础和应用（技术）重要性。它们被认为是具有独特性质的材料的新构建块，作为可逆能量存储的容器，作为量子计算机量子比特的理想构建块，作为医学成像和癌症治疗中独特的药物递送“车辆”等。只是在最近的十年左右，封装（限制）在富勒烯笼中的原子A的结构，以及它们与电磁和带电粒子辐射的相互作用，才受到理论家的密切关注。 至于对这些地层的实验，还处于起步阶段。在这个项目中，将研究内嵌富勒烯的结构和动力学的各个重要方面。具体而言，由于富勒烯笼对封装原子的结构的约束产生的影响，以及中性富勒烯Cn，A@Cn，带正电荷的富勒烯离子（阳离子，A@Cnz+）和带负电荷的富勒烯离子（阴离子，A@Cnz-）内捕获的原子A的电离光谱。 此外，多壁嵌套富勒烯（A@Cn@Cm@. CK）被称为巴基洋葱，将被调查。各种模型表示的限制的影响将被用来解决这个问题，在不同程度的近似。现有的计算机程序将被推广到包括封闭的影响，电子-电子相互作用和动态极化的碳笼的内嵌富勒烯的入射辐射的结构和动力学的封装原子。该研究计划有望揭示具有基础和技术意义的内嵌富勒烯的新特性。与实验小组的合作将有目的地寻求，以确保理论研究的质量。因此，计算结果将提供给气相内嵌富勒烯的实验人员，以确定一些最有趣和/或最有用的测量方法，从而为这一有前途的、快速发展的研究领域的进步做出贡献。本科生参与和积极参与本项目，特别关注来自代表性不足群体的学生，将促进和加强北亚拉巴马大学的高质量研究和教育的整合，并加强研究基础设施。这项研究将激励本科生寻求从事专业物理或其他科学和工程职业。研究结果将向科学界广泛传播。社会将从拟议的活动中受益，获得可能具有重要应用的自然现象的新的基本知识，并培训在职业生涯早期获得独特专业经验的学生。反过来，这将大大有助于科学和工程的利益，健康和活力以及社会的繁荣。