Microscopic Tunneling Properties of Adsorbed Surfaces

吸附表面的微观隧道特性

• 批准号: 10640304
• 负责人: YAMAGUCHI Tsuyoshi
• 金额: $ 1.22万
• 依托单位: Shizuoka University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 1998
• 资助国家: 日本
• 起止时间: 1998 至 2000
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-10640304/
• 关键词: First-Principle Calculation; Electronic State; Adsorbed Surface; Fullerene; Scanning Tunneling Microscopy (STM); 吸着有機分子・シリコン表面系; フラーレン分子; 走査トンネル電子顕微鏡 STM; 原子間力顕微鏡 AFM; ヘルマン・ファインマンカ

Research item 'electronic states of organic molecule on Si surface' : By calculating from the first-principle, we explain STM images of pentacene molecules with five benzen rings adsorbed on Si (001) 2×1 surface. We conclude that in the system consisting of tip-vacuum-organic molecule-substrate, electrons tunnel from the eigen states of the organic molecule-substrate system to tip via the vacuum.Research item 'electronic states of fullerene derivatives' : we consider 1, 2, 3 and 6 impurity pentagons in carbon sheet. Calculation of 1 pentagon system reproduces STM images. For 2 pentagons, HOMOs quite resemble to those of C60 molecule on Si (001) 2×1 surface. For 3 pentagons, they also resemble to those of C60 on Si (111) 7×7 surface.For 6 pentagons which is the model of the tip of carbon nanotube (CNT), we have gotten primitive results at this stage and are continuing calculation. Although many researchs of electronic states of CNT have been done over the world, the tip ends of all of CNT are 'open'. From the view point to utilize CNT for STM tip, we obtain electronic states of tip apex of 'closed' CNT.If pentagons of multi zig-zag CNT are arranged stellately, HOMOs have high charge density around 6 pentagons. Thus, we can reproduce field emission microscope (FEM) images which are obtained quite recently at Mie and Waseda Universities.

研究项目“Si表面有机分子的电子态”：通过第一性原理计算，我们解释了吸附在Si（001）2×1表面上的五个苯环并五苯分子的STM图像，我们得出结论：尖端-真空-有机分子-基底，电子从有机分子-基底系统的本征态通过真空隧道到达尖端。研究项目“富勒烯的电子态”衍生物'：我们考虑碳片中的 1、2、3 和 6 个杂质五边形，计算 1 个五边形系统可重现 STM 图像，其 HOMO 与 Si (001) 2×1 表面上的 C60 分子非常相似。五边形，它们也类似于 Si (111) 7×7 表面上的 C60。对于 6 个五边形，这是碳纳米管（CNT）尖端的模型，我们现阶段已经得到了初步结果，正在继续计算。虽然世界范围内对CNT电子态的研究已经很多，但所有CNT的尖端都是“开放的”。从利用碳纳米管作为STM尖端的角度来看，我们得到了“封闭”碳纳米管尖端的电子态。如果多锯齿形碳纳米管的五边形呈星状排列，则HOMO具有高电荷。因此，我们可以重现最近在三重大学和早稻田大学获得的场发射显微镜（FEM）图像。

项目成果

Tsuyoshi YAMAGUCHI: "Non-Empirical Calculation of Electronic States of Impurity Polygon in Carbon Sheet : 1,2 an 3 Pentagons"Surf.Sci.. (in printing).

Tsuyoshi YAMAGUCHI：“碳片中杂质多边形电子态的非经验计算：1,2 和 3 个五边形”Surf.Sci..（印刷中）。

N.Fujima and T.Yamaguchi: "Mesoscopic Materials and Clysters-Their Physical an Chemical Properties"T.Arai et al.(Kodansha/Springer)(分担執筆). 10 (1999)

N. Fujima 和 T. Yamaguchi：“介观材料和灌浆 - 它们的物理和化学性质”T. Arai 等人（讲谈社/Springer）（合著者）。

Tsuyoshi YAMAGUCHI: "Non-Empirical Calculation of Electronic States of Impunity Polygon in Carbon Sheet : Pentagon"J.Phys.Soc.Jpn.. 68. 3975- 3979 (1999)

Tsuyoshi YAMAGUCHI：“碳片中不受惩罚多边形的电子态的非经验计算：五角大楼”J.Phys.Soc.Jpn.. 68. 3975- 3979 (1999)

T.YAMAGUCHI: "Electronic States of Adsorbed Organic Molecule : Pentacene on Si (001) 2×1 Surface"J.Phys.Soc.Jpn.. 68. 1321-1330 (1999)

T.YAMAGUCHI：“吸附有机分子的电子态：Si (001) 2×1 表面上的并五苯”J.Phys.Soc.Jpn.. 68. 1321-1330 (1999)

Tsuyoshi YAMAGUCHI: "Non-Empirical Calculation of Electronic States of Impurity Polygon in Carbon Sheet : Pentagon"J.Phys.Soc.Jpn.. 68・12. 3975-3979 (1999)

山口刚：“碳片中杂质多边形的电子态的非经验计算：五角大楼”J.Phys.Soc.Jpn.. 68・12 (1999)。