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

我们已经建立了半经验的远程电子相关性对基于这些材料的密度功能的募集材料的石墨结构和动力学的影响。对于在这样的计算中，远程货车的互动并未适当地对待所有电子相关性。石墨的结合能的计算。 Ermore，我们已经将该理论用于氢化压力下的碳纳米管中的径向变形。使用第一原理分子动力学模拟对有缺陷的碳吸附，并发现NEC碳纳米管作为可用于锂离子电池的可变性，并且由于CDS中的各种缺陷和杂质而变化。

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

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

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

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-J. Surf. Sci. Nanotech. 3
• 作者: J. Ohara;S. Yamamoto;Kazume Nishidate;Masayuki Hasegawa;Kazume Nishidate;Masayuki Hasegawa;Kazume Nishidate;Kazume Nishidate
• 通讯作者: Kazume Nishidate