Band formation in a molecular quantum well via 2D superatom orbital interactions.
Band formation in a molecular quantum well via 2D superatom orbital interactions.
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DOI：
10.1103/physrevlett.109.266802
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发表时间：
2012-12
影响因子：
8.6
通讯作者：
D. Dougherty;M. Feng;H. Petek;J. Yates;Jin Zhao
中科院分区：
文献类型：
--
作者：
D. Dougherty;M. Feng;H. Petek;J. Yates;Jin Zhao
用扫描隧道显微镜和能谱研究了C_6F_6在Cu（111）表面上σ ~* 最低未占分子轨道的近自由电子带的形成。在分形岛中，最低未占分子轨道能量系统地稳定与相互作用的近邻C6 F6分子的数量。密度泛函理论计算揭示了C6 F6分子的σ* 轨道的超原子特征中有效分子间轨道重叠的起源。平面分子中超原子轨道的发现为有效能带的形成提供了一个新的普适性原理，可用于设计具有近自由电子性质的有机半导体。
By scanning tunneling microscopy and spectroscopy, we study nearly free electron band formation of the σ* lowest unoccupied molecular orbital of C6F6 on a Cu(111) surface. In fractal islands, the lowest unoccupied molecular orbital energy systematically stabilizes with the number of interacting near-neighbor C6F6 molecules. Density functional theory calculations reveal the origin of effective intermolecular orbital overlap in the previously unrecognized superatom character of the σ* orbital of C6F6 molecules. The discovery of superatom orbitals in planar molecules offers a new universal principle for effective band formation, which can be exploited in designing organic semiconductors with nearly free electron properties.