Teeter Jacob D, Miller Daniel P, Müllegger Stefan
Institute of Semiconductor and Solid State Physics, Johannes Kepler Universität Linz, Altenbergerstraße 69, 4040, Linz, Austria.
Department of Chemistry, Hofstra University, Hempstead, NY 11549, U.S.A.
Chemphyschem. 2025 Jan 14;26(2):e202400852. doi: 10.1002/cphc.202400852. Epub 2024 Dec 8.
The adsorption of the radical α,ɣ-bisdiphenylene-β-phenylallyl (BDPA) molecule to the Cu(100) surface was studied using scanning tunnelling microscopy (STM), scanning tunnelling spectroscopy (STS), and density functional theory (DFT) calculations accounting for dispersion forces. BDPA on Cu(100) was observed to align preferentially along directions due to weak Cu-C chemisorption between fluorenyl carbons with the underlying copper atoms. The curved shape of the BDPA molecule on Cu(100) can be ascribed to the lack of molecular orbital character on the phenyl substituent. A Kondo-like feature from differential conductance (dI/dV) measurements centered close to the Fermi energy ( ) suggests the retention of an electron spin-1/2 state, which is corroborated by hybrid DFT calculations that place the SOMO (singly occupied molecular orbital) below and SUMO (singly unoccupied molecular orbital) above for BDPA adsorbed to Cu(100).
使用扫描隧道显微镜（STM）、扫描隧道光谱（STS）以及考虑色散力的密度泛函理论（DFT）计算，研究了自由基α,ɣ-双亚苯基-β-苯基烯丙基（BDPA）分子在Cu(100)表面的吸附情况。由于芴基碳与底层铜原子之间存在较弱的Cu-C化学吸附作用，观察到Cu(100)上的BDPA优先沿 方向排列。Cu(100)上BDPA分子的弯曲形状可归因于苯基取代基上缺乏分子轨道特征。来自差分电导（dI/dV）测量且以费米能级（ ）附近为中心的类近藤特征表明保留了电子自旋1/2态，这一点得到了混合DFT计算的证实，该计算表明对于吸附在Cu(100)上的BDPA，单占据分子轨道（SOMO）位于 之下，单未占据分子轨道（SUMO）位于 之上。
