Local dimerization and dedimerization of C60 molecules under a tip of scanning tunneling microscope: A first-principles study
Local dimerization and dedimerization of C60 molecules under a tip of scanning tunneling microscope: A first-principles study
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扫描隧道显微镜尖端下 C60 分子的局部二聚和去二聚：第一性原理研究
DOI：
10.1016/j.carbon.2019.12.046
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发表时间：
2020
期刊：
影响因子：
10.9
通讯作者：
Tomonobu Nakayama
中科院分区：
文献类型：
--
作者：
Shigeru Tsukamoto;Masato Nakaya;Vasile Caciuc;Nicolae Atodiresei;Tomonobu Nakayama
利用扫描隧道显微镜（STM）研究C_（60）薄膜中C_（60）分子的局部二聚和去二聚[M. Nakaya等人22，1622（2010）]是用于实现超密集数据存储的有前景的技术。然而，可逆的局部化学反应的详细机制尚未阐明。基于密度泛函理论，我们解释的机制方面的电荷和电场对分子的影响。总能量计算结果表明，当表面层C60分子带负电荷时，二聚化反应得到促进，形成的层间二聚体主要由两个不同层的C60分子组成，而面内二聚体主要由两个不同层的C60分子组成.当薄膜表面带正电荷或层间二聚体暴露于强电场时，C60单体对变得比C60二聚体更稳定，并且促进去二聚化。这些结果预示了在强电场中带负电荷的C_（60）二元体系的二聚和去二聚之间的竞争，这一点也被我们的STM实验所证实。此外，从分子间给体-受体相互作用和C60二元体系的电荷-偶极弛豫的角度讨论了电场诱导的去二聚作用。
The local dimerization and dedimerization of C60molecules in a C60thin film using a scanning tunneling microscopy (STM) [M. Nakaya et al. Adv. Mater.22, 1622 (2010)] are promising techniques for realizing ultradense data storages. However, the detailed mechanism of the reversible topochemical reactions has not been clarified yet. Based on the density functional theory we explain the mechanism in terms of charging and electric-field effects on the molecules. The total-energy calculations reveal that when the C60molecules in the surface layer are negatively charged, the dimerization is promoted and inter-layer dimers composed of two C60molecules in different layers are formed dominantly over in-plane dimers. When the thin-film surface is positively charged or the inter-layer dimers are exposed to a strong electric field, a C60monomer pair becomes more stable than a C60dimer, and the dedimerization is promoted. These results predict competition between the dimerization and dedimerization of a negatively charged C60binary system in a strong electric field, which is indeed confirmed by our STM experiments. In addition, the dedimerization induced in the electric field is discussed from the viewpoints of the intermolecular donor-acceptor interaction and the charge-dipole relaxation of a C60binary system.
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富勒烯C60二聚化的供体-受体起源
影响因子：
2.2
作者：
E. Sheka
通讯作者：
E. Sheka
DOI：
10.1016/b978-0-12-221820-0.x5000-x
发表时间：
1996
期刊：
--
影响因子：
--
作者：
L. B. Ebert
通讯作者：
L. B. Ebert
金属表面吸附的 C60 电荷态的测定。
影响因子：
8.6
作者：
S. Modesti;S. Cerasari;Petra Rudolf
通讯作者：
Petra Rudolf
影响因子：
8.6
作者：
J. Perdew;K. Burke;M. Ernzerhof
通讯作者：
J. Perdew;K. Burke;M. Ernzerhof
C60：巴克敏斯特富勒烯，坠落到地球的天球
影响因子：
--
作者：
H. Kroto
通讯作者：
H. Kroto