强重塑的有机-金属界面：四氰基乙烯在Cu（100）上的作用
Strongly reshaped organic-metal interfaces: Tetracyanoethylene on Cu(100)
摘要：
利用扫描隧道显微镜和第一性原理密度泛函理论研究了强电子受体四氰基乙烯（TCNE）与Cu（100）表面的相互作用.我们比较了两种不同的吸附模型与实验结果表明，分子自组装是由一个强大的结构修改的Cu（100）表面，而不是通过扩散铜吸附原子形成的配位网络。表面原子变得高度屈曲，TCNE的化学吸附伴随着部分电荷转移。
英文摘要：
The interaction of the strong electron-acceptor tetracyanoethylene (TCNE) with the Cu(100) surface has been studied with scanning tunneling microscopy experiments and first-principles density functional theory calculations. We compare two different adsorption models with the experimental results and show that the molecular self-assembly is caused by a strong structural modification of the Cu(100) surface rather than the formation of a coordination network by diffusing Cu adatoms. Surface atoms become highly buckled and the chemisorption of TCNE is accompanied by a partial charge-transfer.
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