Theoretical Study of Growing Metal and Semiconductor Nanostructures on Molecule Corrals

该奖项支持理论和计算研究和教育，以探索一种使用称为分子生物学的独特模板生长金属和半导体纳米结构的新方法。研究将集中在三个方面：（1）从第一性原理理论定量确定动力学和热力学生长参数;（2）分子围栏内生长形态和动力学的计算机模拟;和（3）分子围栏模板上生长模式和纳米结构形成的基础理论的发展。理论和计算技术将被应用于解决微观和宏观层面的问题。多尺度（电子-原子-连续）理论将被发展来研究纳米结构在分子载体上的生长机制。 其中包括：（1）用第一性原理总能量方法对吸附原子的吸附、扩散和与栅栏台阶边的相互作用进行了原子级计算：（2）用动力学Monte Carlo方法对分子栅栏内二维岛的形成、形态演化和生长动力学进行了原子级模拟;（3）应变对分子结构内部的2D生长的影响的介观建模，特别是纳米级量子片晶、环和盘的形成，在连续介质弹性理论的框架内;（4）在电子生长模型下金属纳米盘和纳米台面稳定性的电子能量计算。大规模的原子模拟将在当地的Beowulf集群和NSF超级计算中心的并行超级计算机上进行。一个科学的目标是提供新的见解异质外延生长图案基板上的理解和不同类别的材料（金属与半导体）在同一平台上的集成，并获得基础知识，建立一个新的和通用的方法生长纳米结构。具体目标是为理解金属（Au和Ni）和半导体（Si）纳米结构在分子生物学的独特模板上的生长机制奠定基础，并建立最佳的模板结构、生长条件和材料组合，以生长具有可控尺寸、形状和密度的纳米结构。该项目将让学生参与研究，作为教育经验的一部分。该项目的计算部分将有助于丰富一个新的研究生水平的课程，“计算材料科学-原子模拟”，最近开发的PI材料科学与工程专业。在这个项目中开发的一些计算代码将作为研究和教育的共享资源提供。将努力广泛宣传这项工作，并教育公众了解纳米科学和技术。该奖项支持理论和计算研究和教育，以探索使用一类称为分子围栏的独特模板生长金属和半导体纳米结构的新方法。研究将集中在三个方面：（1）从第一性原理理论定量确定动力学和热力学生长参数;（2）分子围栏内生长形态和动力学的计算机模拟;和（3）分子围栏模板上生长模式和纳米结构形成的基础理论的发展。理论和计算技术将被应用于解决微观和宏观层面的问题。多尺度（电子-原子-连续）理论将被发展来研究纳米结构在分子载体上的生长机制。其中一些工作将涉及大规模的原子模拟，这些模拟将在当地的Beowulf集群和NSF超级计算中心的并行超级计算机上进行。科学的目标是获得基础知识，建立一个新的和多功能的方法来生长纳米结构。具体目标是为理解金属和半导体纳米结构在分子生物学模板上的生长机制奠定基础，并建立最佳的模板结构、生长条件和材料组合，以生长具有可控尺寸、形状和密度的纳米结构。该项目将让学生参与研究，作为教育经验的一部分。该项目的计算部分将有助于丰富一个新的研究生水平的课程，“计算材料科学-原子模拟”，最近开发的PI材料科学与工程专业。在这个项目中开发的一些计算代码将作为研究和教育的共享资源提供。将努力广泛宣传这项工作，并教育公众了解纳米科学和技术。

This award supports theoretical and computational research and education to explore a novel approach for growing metal and semiconductor nanostructures using a unique class of templates called molecule corrals. Research will focus on three areas: (1) quantitative determination of the kinetic and thermodynamic growth parameters from first-principles theory; (2) computer simulation of growth morphology and dynamics inside molecule corrals; and (3) development of fundamental theories of growth modes and nanostructure formation on the molecule-corral templates. Theoretical and computational techniques will be applied to tackle the proposed problems at both the microscopic and macroscopic level. Multiscale (electronic-atomic-continuum) theories will be developed to investigate growth mechanisms of nanostructures on molecule corrals. These include: (1) atomistic calculations of adatom adsorption, diffusion, and interaction with corral step edges using first-principles total-energy methods; (2) atomistic simulation of two-dimensional (2D) island formation, morphological evolution, and growth dynamics inside molecule corrals using kinetic Monte Carlo method; (3) mesoscopic modeling of strain effects on 2D growth inside molecule corrals, in particular the formation of nanoscale quantum platelets, rings, and disks, within the framework of continuum elastic theory; and (4) electronic energy calculation of stability of metallic nanodisks and nanomesas within the electronic growth model. Large-scale atomistic simulations will be performed on local Beowulf clusters and on parallel supercomputers at NSF supercomputing centers. A scientific objective is to provide new insights into the understanding of heteroepitaxial growth on patterned substrates and of integration of dissimilar classes of materials (metals vs. semiconductors) on the same platform and to obtain fundamental knowledge for establishing a novel and versatile approach for growing nanostructures. The specific goals are to lay the groundwork for understanding the growth mechanisms of metal (Au and Ni) and semiconductor (Si) nanostructures on the unique templates of molecule corrals and to establish the optimal template structures, growth conditions, and materials combinations for growing nanostructures with controlled size, shape, and density. This project will involve students in the research as part of the educational experience. The computational part of the project will help to enrich a new graduate-level course, "computational materials science---atomic simulations," developed recently by the PI for Materials Science and Engineering majors. Some computational codes developed in this project will be made available as shared resources for research and education. Efforts will be made to broadly disseminate the work and to educate the general public about Nanoscale science and technology.%%%This award supports theoretical and computational research and education to explore a novel approach for growing metal and semiconductor nanostructures using a unique class of templates called molecule corrals. Research will focus on three areas: (1) quantitative determination of the kinetic and thermodynamic growth parameters from first-principles theory; (2) computer simulation of growth morphology and dynamics inside molecule corrals; and (3) development of fundamental theories of growth modes and nanostructure formation on the molecule-corral templates. Theoretical and computational techniques will be applied to tackle the proposed problems at both the microscopic and macroscopic level. Multiscale (electronic-atomic-continuum) theories will be developed to investigate growth mechanisms of nanostructures on molecule corrals. Some of the work will involve large-scale atomistic simulations, which will be performed on local Beowulf clusters and on parallel supercomputers at NSF supercomputing centers. The scientific objective is to obtain fundamental knowledge for establishing a novel and versatile approach for growing nanostructures. The specific goals are to lay the groundwork for understanding the growth mechanisms of metal and semiconductor nanostructures on templates of molecule corrals and to establish the optimal template structures, growth conditions, and materials combinations for growing nanostructures with controlled size, shape, and density. This project will involve students in the research as part of the educational experience. The computational part of the project will help to enrich a new graduate-level course, "computational materials science---atomic simulations," developed recently by the PI for Materials Science and Engineering majors. Some computational codes developed in this project will be made available as shared resources for research and education. Efforts will be made to broadly disseminate the work and to educate the general public about Nanoscale science and technology.***