Theoretical Study of Growing Metal and Semiconductor Nanostructures on Molecule Corrals

分子围栏上生长金属和半导体纳米结构的理论研究

• 批准号: 0307000
• 负责人: Feng Liu
• 金额: $ 22.5万
• 依托单位: University of Utah
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-08-01 至 2006-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0307000&HistoricalAwards=false
• 关键词: Theoretical; Study; Growing; Metal; Semiconductor

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.***

该奖项支持理论和计算研究和教育，以探索一种新的方法，使用一种称为分子围栏的独特模板来生长金属和半导体纳米结构。研究将集中在三个方面：(1)从第一性原理理论定量确定生长的动力学和热力学参数；(2)分子围栏内生长形态和动力学的计算机模拟；(3)基于分子围栏模板的生长模式和纳米结构形成的基础理论的发展。将运用理论和计算技术在微观和宏观两个层面处理拟议的问题。将发展多尺度(电子-原子-连续体)理论来研究分子围栏上纳米结构的生长机制。它们包括：(1)用第一原理总能量方法对吸附原子的吸附、扩散以及与栅栏台阶边缘的相互作用进行原子计算；(2)用动力学蒙特卡罗方法对分子栅栏内二维(2D)岛的形成、形态演化和生长动力学进行原子模拟；(3)在连续介质弹性理论框架下，对应变对分子栅栏内二维生长的影响进行介观模拟，特别是在连续介质弹性理论框架下形成纳米尺度的量子晶片、环和盘；以及(4)在电子生长模型下计算金属纳米盘和纳米As的稳定性。大规模原子模拟将在本地Beowulf集群和NSF超级计算中心的并行超级计算机上进行。一个科学目标是为理解在图案化衬底上异质外延生长以及不同类别材料(金属和半导体)在同一平台上的集成提供新的见解，并为建立一种新的和通用的纳米结构生长方法获得基础知识。其具体目标是为理解金属(Au和Ni)和半导体(Si)纳米结构在独特的分子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，以生长尺寸、形状和密度可控的纳米结构。这个项目将让学生参与研究，作为教育体验的一部分。该项目的计算部分将有助于丰富一门新的研究生水平课程-原子模拟，该课程最近由PI为材料科学和工程专业开发。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。将努力广泛传播这项工作，并教育公众有关纳米科学和技术的知识。%该奖项支持理论和计算研究和教育，以探索一种使用一种独特的称为分子围栏的模板来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生长的动力学和热力学参数；(2)分子围栏内生长形态和动力学的计算机模拟；(3)基于分子围栏模板的生长模式和纳米结构形成的基础理论的发展。将运用理论和计算技术在微观和宏观两个层面处理拟议的问题。将发展多尺度(电子-原子-连续体)理论来研究分子围栏上纳米结构的生长机制。其中一些工作将涉及大规模原子模拟，这些模拟将在本地Beowulf集群和NSF超级计算中心的并行超级计算机上进行。科学目标是获得基础知识，以建立一种新的和通用的方法来生长纳米结构。具体目标是为了解金属和半导体纳米结构在分子围栏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，以生长尺寸、形状和密度可控的纳米结构。这个项目将让学生参与研究，作为教育体验的一部分。该项目的计算部分将有助于丰富一门新的研究生水平课程-原子模拟，该课程最近由PI为材料科学和工程专业开发。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。将努力广泛传播这项工作，并教育公众有关纳米科学和技术的知识。*