Departamento de Química C-13, Universidad Autónoma de Madrid, Cantoblanco, Madrid, Spain.
J Phys Chem A. 2011 Nov 17;115(45):13080-7. doi: 10.1021/jp205085s. Epub 2011 Sep 28.
Formation of self-assembled chains of tetrathiafulvalene (TTF) on the Cu(100) surface has been investigated by scanning tunneling microscopy and density functional theory calculations that include semiempirical van der Waals (vdW) interaction corrections. The calculations show that the chain structures observed in the experiments can only be explained by including the vdW interactions. The molecules are tilted along the chain in order to achieve maximal intermolecular interaction. The chains are metastable on the surface, which is consistent with the experimental observation that they disappear after annealing. The fact that all TTF chains observed in the experiment are short might be possibly explained by the interplay between the stabilizing vdW molecule-molecule interaction and the destabilizing rearrangement of surface atoms due to the strong molecule-substrate interaction.
通过扫描隧道显微镜和包括半经验范德华（vdW）相互作用修正在内的密度泛函理论计算，研究了四硫富瓦烯（TTF）在 Cu(100)表面上自组装链的形成。计算表明，实验中观察到的链结构只能通过包括 vdW 相互作用来解释。为了实现最大的分子间相互作用，分子沿链倾斜。这些链在表面上是亚稳定的，这与实验观察到的它们在退火后消失的结果一致。实验中观察到的所有 TTF 链都很短，这可能是由于稳定的 vdW 分子-分子相互作用与由于强分子-衬底相互作用而导致表面原子重新排列的不稳定性之间的相互作用所致。
