Theoretical study on the long-range electron correlation and structure in soft-condensed matter

软凝聚态物质长程电子相关性与结构的理论研究

• 批准号: 16540301
• 负责人: HASEGAWA Masayuki
• 金额: $ 1.41万
• 依托单位: Iwate University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2004
• 资助国家: 日本
• 起止时间: 2004 至 2006
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-16540301/
• 关键词: Graphite; Carbon nanotube; Density functional theory; Long-range electron correlation; Van der Waals interaction; Deformation energy; Structural defect; Rechargeable battery; フラーレン; 層間凝集エネルギー; ナノ構造体

We have developed a semiempirical theory to investigate the effect of long-range electron correlation on the structure and dynamics of graphite and graphitic nano-structured materials. In recent years, many calculations based on the density functional theory have been performed for these materials, but these calculations are unable to predict quantitatively even the interlayer binding energy of graphite. The reason for this deficiency may be attributed to the fact that in such calculations the long-range van der Waals interaction is not taken into account at all and the electron correlations at short-and intermediate-range is not properly treated. In the present study we have revisited the semiempirical theory developed earlier and confirmed the validity of the revised theory by applying it to the calculations of the binding energy of graphite. We have also extended this theory to calculate deformation energy of single-wall carbon nanotubes and successfully predicted their radial defor … More mation under hydrostatic pressure. The radial deformations predicted by this theory are consistent with experiments, thereby confirming the usefulness of the present approach. Furthermore, we have used this theory to elucidate electronic structure modification by radial deformation in carbon nanotubes under hydrostatic pressure. These results provide a useful starting point for revealing the relation between the deformation characteristics and electronic properties, which could be useful in technological applications.As a related study, we have investigated the lithium ion adsorption on the defective carbon nanotubes using the first-principles molecular dynamics simulations and found the necessary condition to utilize carbon nanotubes as the electrode of rechargeable lithium ion battery. Systematic calculations have also been performed for the electronic structure change due to various defects and impurities in CdS and investigated the possibility of p-doping, which is quite important in practical applications. Less

我们已经开发了一种半经验理论，以研究远程电子相关性对石墨和石墨纳米结构材料的结构和动力学的影响。近年来，已经对这些材料进行了许多基于密度功能理论的计算，但是这些计算甚至无法定量地预测石墨的层间结合能。这种缺陷的原因可能归因于以下事实：在这种计算中，根本不考虑远距离的范德华相互作用，并且短期和中间范围的电子相关性未正确处理。在本研究中，我们通过将其应用于石墨的结合能的计算来重新审视了更早开发的半经验理论，并确认了修订理论的有效性。我们还扩展了这一理论，以计算单壁碳纳米管的变形能，并成功预测了其径向后备...在静水压力下的更多序列。该理论预测的径向变形与实验一致，从而确认了当前方法的有用性。此外，我们已经利用该理论来阐明在静水压力下碳纳米管中径向变形的电子结构修饰。 These results provide a useful starting point for revealing the relationship between the deformation characteristics and electronic properties, which could be useful in Technical applications.As a related study, we have investigated the lithium ion addsorption on the defective carbon nanotubes using the first-principles molecular dynamics simulations and found the necessary condition to utilize carbon nanotubes as the electrone of rechargeable lithium ion battery.由于CD中的各种缺陷和杂质，还针对电子结构变化进行了系统的计算，并研究了P掺杂的可能性，这在实际应用中非常重要。较少的

项目成果

Radial deformation and stability of single-wall carbon nanotubes under hydrostatic pressure

• DOI: 10.1103/physrevb.74.115401
• 发表时间: 2006-09
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: M. Hasegawa;K. Nishidate

Density-functional electronic structure calculations for native defects and Cu impurities in CdS

• DOI: 10.1103/physrevb.74.035210
• 发表时间: 2006-07
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: K. Nishidate;Takuya Sato;Y. Matsukura;M. Baba;M. Hasegawa;Taizo Sasaki

Semiempirical approach to the energetics of interlayer binding in graphite

• DOI: 10.1103/physrevb.70.205431
• 发表时间: 2004-11-01
• 期刊: PHYSICAL REVIEW B
• 影响因子: 3.7
• 作者: Hasegawa, M;Nishidate, K
• 通讯作者: Nishidate, K

Energetics of lithium ion adsorption on defective carbon nanotubes

• DOI: 10.1103/physrevb.71.245418
• 发表时间: 2005-06-01
• 期刊: PHYSICAL REVIEW B
• 影响因子: 3.7
• 作者: Nishidate, K;Hasegawa, M
• 通讯作者: Hasegawa, M

Density functional electronic structure calculations of lithium ion adsorption on defective carbon nanotubes

缺陷碳纳米管上锂离子吸附的密度泛函电子结构计算

• 发表时间: 2005
• 期刊: e-Journal of Surface Science and Nanotechnology 3
• 作者: J. Ohara;S. Yamamoto;Kazume Nishidate;Masayuki Hasegawa;Kazume Nishidate;Masayuki Hasegawa;Kazume Nishidate;Kazume Nishidate;Kazume Nishidate;Kazume Nishidate;Kazume Nishidate;Kazume Nishidate
• 通讯作者: Kazume Nishidate