Nanostructure Determination and Properties of New Atomic Harmonized Materials

本工作完成了原原子配位材料(原子材料)项目，即结合真实/倒易衍射数据、元素/成键数据、理论计算和结构优化，进行原子排列测定和性质预测的三维成像。原子材料是通过在原子尺度上协调金属、无机、有机和生命材料而带来新的超性能和生命功能的材料。新型Co@BN纳米胶囊的室温PL和STM测量表明，具有库仑阶梯行为的I-V特性。用高分辨电子显微镜(HREM)、电子衍射和分子轨道计算研究了具有五重对称性的六方BN、金刚石和Au纳米粒子的原子结构和稳定性。与金刚石和Au相比，BN的变形相对较小，分子轨道和分子力学计算也表明了这一点。氮化硼纳米…通过电弧法、化学反应和自组织等方法合成了更多的AGE富勒烯材料。用高分辨电子显微镜、图像模拟、能谱、电子能量损失谱和理论计算等手段研究了这些材料的原子结构和结构稳定性，提出了含La和Fe原子的BN金属富勒烯的原子结构模型。通过分子动力学、分子轨道计算和从头计算计算了氢气储存的可能性。本工作表明，通过不同的合成方法可以制备出具有不同原子结构和性质的新型BCN纳米笼、富勒烯材料，有望成为未来的纳米器件。阐明了Hg-Tl-Pb基超导氧化物的表面和界面结构。这些工作有助于建立直接确定原子位置和澄清超性质的方法。除了这些结果，原子材料计划的概念还扩展到生命系统。对原子物质进行了混沌理论分析，观察到了寿命函数的Lyapunov指数和熵的减小和增大，并对其进行了分析。尤其是人的生命体是终极原子物质。当前的原子材料计划是21世纪材料科学最重要的前沿。较少

In the present work, the original project on atomic harmonized materials (Atomaterials), which is three dimensional imaging of atomic arrangement determination and property prediction by combination of real/reciprocal diffraction data, elemental/bonding data, theoretical calculation and structure optimization, was performed. The Atomaterials are materials that bring new hyper-propertics and life function by harmonizing metal, inorganic, organic and life materials in atomic scale.PL and STM measurements of new Co@BN nanocapsules at room temperature showed the I-V characteristics with Coulomb staircase-like behavior. Atomic structures and stability of hexagonal-BN, diamond and Au nanoparticles with fivefold symmetry were investigated by high-resolution electron microscopy (HREM), electron diffraction and molecular orbital calculations. BN has fairly smaller distortion compared to the diamond and Au, which was also shown by molecular orbital and molecular mechanics calculations. BCN nanoc … More age fullerene materials were synthesized by arc-melting, chemical reaction, and self-organization. Atomic structures and structural stability of these materials were investigated by HREM, image simulation, EDS, electron energy-loss spectroscopy (EELS), and theoretical calculations.Atomic structure models of BN metallofullerenes with La and Fe atoms were proposed. Possibility of hydrogen gas storage was calculated by molecular dynamics, molecular orbital calculation and ab initio calculation. The present work indicates that the new BCN nanocage, fullerene materials with various atomic structure and properties can be produced by various synthesis methods, which are expected as the future nanoscale devices.3D atomic determination and precise structure determination by HREM-NED of B_<12> borides by HREM were performed. Surface and interface sturucture of Hg-Tl-Pb-based superconducting oxides were also clarified. These works contributed to the establishment of direct determination of atomic position and clarification of hyper-properties.In addition to these results, the concept of the Atomaterials project was expanded to life-system. Chaos theory analysis of Atomaterials were performed, and decrease and increase of Lyapunov exponent and entropy of life function were observed, whose analysis are now in progress. Especially, life body of human being are the ultimate Atomaterials. The present Atomaterial project is the most important frontier of the material science in the 21st century. Less