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

本项目的目的是对球状内面体富勒烯系统进行更深入的理论研究和理解，即A@CN。在这些系统中，一个外来原子A被捕获并保存在由n个碳原子组成的中空碳笼中，CN被称为富勒烯(也被称为巴基球)。这些系统是最近才被发现的，它们的研究才刚刚开始。这些新体系有许多可能的应用；因此，研究它们的基本性质具有基础和应用(技术)两方面的重要性。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等领域的独特药物输送“载体”。目前对它们的性质的了解还远远不完整。直到最近十年左右，被包裹在富勒烯笼子里的原子A的结构，以及它们与电磁和带电粒子辐射的相互作用，才受到理论家的严格审查。至于对这些编队的实验，还处于初级阶段。在这个项目中，我们将对内面体富勒烯的结构和动力学的各个重要方面进行研究。具体地说，由于富勒烯笼子产生的限制效应对被包裹的原子的结构的影响，以及在中性富勒烯CN，A@CN，正电荷富勒烯离子(阳离子，A@Cnz+)和负电荷富勒烯离子(阴离子，A@Cnz-)内捕获的原子A的电离光谱。此外，还将研究多壁嵌套富勒烯(A@cn@cm@...@ck)中的原子，称为Bucky-onion。描述禁闭影响的各种模型将被用来在不同的近似水平上解决这个问题。现有的计算机程序将被推广，以包括入射辐射对被包裹的原子的结构和动力学的影响，包括限制、电子-电子相互作用和面体内富勒烯碳笼的动态极化。该研究计划有望揭示具有基础和技术意义的面内富勒烯的新性质。将有目的地寻求与实验小组的合作，以确保理论研究的质量。因此，计算结果将被提供给气相内面体富勒烯的实验者，以确定可以执行的一些最有趣和/或最有用的测量，从而为这一前景光明、快速发展的研究领域的发展做出贡献。本科生参与和积极参与这一项目，特别是关注代表不足的群体的学生，将促进和加强北阿拉巴马大学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。研究结果将广泛传播给科学界。社会将从拟议的活动中受益，因为它获得了关于自然现象的新的基本知识，可能具有重要的应用，并通过培训学生，这些学生在职业生涯早期将获得独特的专业经验。这反过来又将对科学和工程的效益、健康和活力以及社会的繁荣做出重大贡献。

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.