Nanostructure Determination and Properties of New Atomic Harmonized Materials

新型原子协调材料的纳米结构测定和性能

• 批准号: 13450271
• 负责人: OKU Takeo
• 金额: $ 8.45万
• 依托单位: Osaka University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2001
• 资助国家: 日本
• 起止时间: 2001 至 2002
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-13450271/
• 关键词: Atomaterials; nanostructure; hyper-property; clusters; fullerene; nanotube; life-harmonized material; HREM; 原子配列; 構造解析; 分子軌道計算

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

本论文的主要工作是开展原子协调材料（Atomaterials）的原创性研究项目，即通过结合真实的/倒易衍射数据、元素/键数据、理论计算和结构优化，实现原子排列确定和性能预测的三维成像。原子材料是指通过在原子尺度上协调金属、无机、有机和生命物质而带来新的超性能和生命功能的材料，新型Co@BN纳米电容器在室温下的PL和STM测量显示了具有库仑台阶行为的I-V特性。利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氮化硼、金刚石和Au纳米粒子的原子结构和稳定性。分子轨道和分子力学计算也表明，BN的形变比金刚石和Au小得多。BCN纳米 ...更多信息 通过电弧熔炼、化学反应和自组织等方法合成了纳米富勒烯材料。通过高分辨电子显微镜（HREM）、图像模拟、能谱分析（EDS）、电子能量损失谱（EELS）和理论计算，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。采用分子动力学、分子轨道计算和从头算方法计算了储氢的可能性。研究表明，通过多种合成方法可以制备出具有不同原子结构和性能的新型BCN纳米笼、富勒烯材料，有望成为未来的纳米器件。利用高分辨电子显微镜对B_硼化物进行了三维原子测定和高分辨电子显微镜-NED精细结构测定<12>。阐明了Hg-Tl-Pb系超导氧化物的表面和界面结构。这些工作有助于建立原子位置的直接确定和超性质的澄清。除了这些结果，Atomaterials项目的概念扩展到生命系统。对原子材料进行了混沌理论分析，观察到了生命函数的李雅普诺夫指数和熵的减小和增大，其分析正在进行中。特别是人类的生命体是终极的原子材料。当前的原子材料计划是21世纪材料科学最重要的前沿。少

项目成果

I.Narita, T.Oku: "Molecular dynamics calculation of H_2 gas storage in C_<60> and B_<36>N_<36> clusters"Diamond and Related Mater.. 11. 945-948 (2002)

I.Narita，T.Oku：“C_<60>和B_<36>N_<36>簇中H_2气体储存的分子动力学计算”Diamond and Related Mater.. 11. 945-948 (2002)

奥 健夫: "原子配列調和物質の構造と物性 -自己組織集合体から生命における情報・エネルギー・物質変換へ-"Materials Integration. Vol.15, No.7. 3-11 (2002)

Takeo Oku：“原子协调材料的结构和物理性质 - 从自组织聚合到生命中的信息、能量和材料转换”Materials Integration，第 15 卷，第 7 期（2002 年）。

奥 健夫, 成田 一人, 平野 孝典, 久野 昌樹, 北原 秀彦, 菅沼 克昭, 平賀 賢二, 青柳 英二(分担執筆): "電子顕微鏡法の実践用解説とその応用写真集・日本金属学会編"日本金属学会. 195 (2002)

Takeo Oku、Hitoshi Narita、Takanori Hirano、Masaki Kuno、Hidehiko Kitahara、Katsuaki Suganuma、Kenji Hiraga、Eiji Aoyagi（合著者）：“电子显微镜及其应用照片集的实用解释，日本金属研究所编辑”，日本金属研究所。195 (2002)

T. Oku and K. Hiraga: "Atomic structures and stability of hexagonal BN, diamond and Au multiply-twinned nanoparticles with fivefold symmetry"Diamond and Related Mater.. 10. 1398-1403 (2001)

T. Oku 和 K. Hiraga：“具有五重对称性的六方 BN、金刚石和 Au 多重孪生纳米粒子的原子结构和稳定性”Diamond and Related Mater.. 10. 1398-1403 (2001)

T. Oku, M. Kuno and I. Narita: "High-resolution electron microscopy and electronic structures of endohedral La@B_<36>N_<36> clusters"Diamond and Related Mater.. 11. 940-944 (2002)

T. Oku、M. Kuno 和 I. Narita：“内嵌 La@B_<36>N_<36> 簇的高分辨率电子显微镜和电子结构”Diamond and Related Mater.. 11. 940-944 (2002)