Two-dimensional delocalized states in organometallic bis-acetylide networks on Ag(111)†,Nanoscale

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Two-dimensional delocalized states in organometallic bis-acetylide networks on Ag(111)†
Nanoscale ( IF 5.8 ) Pub Date : 2018-02-05 00:00:00 , DOI: 10.1039/c7nr08238j
Zechao Yang _{1,

2,

3,

4} , Julian Gebhardt _{2,

3,

4,

5,

6} , Tobias A. Schaub _{2,

4,

6,

7,

8} , Tim Sander _{1,

2,

3,

4} , Jörg Schönamsgruber _{2,

4,

6,

7,

8} , Himadri Soni _{2,

3,

4,

5,

6} , Andreas Görling _{2,

3,

4,

5,

6} , Milan Kivala _{2,

4,

6,

7,

8} , Sabine Maier _{1,

2,

3,

4}

Affiliation

The electronic structure of surface-supported organometallic networks with Ag-bis-acetylide bonds that are intermediate products in the bottom-up synthesis of graphdiyne and graphdiyne-like networks were studied. Scanning tunneling microscopy (STM) and spectroscopy (STS) reveal a frontier, unoccupied electronic state that is delocalized along the entire organometallic network and proves the covalent nature of the Ag-bis-acetylide bonds. Density-functional theory (DFT) calculations corroborate the spatial distribution of the observed delocalized state and attribute it to band mixing of carbon and silver atoms combined with n-doping of the metal surface. The metal-bis-acetylide bonds are typical metal–organic bonds with mixed character containing covalent and strong ionic contributions. Moreover, the organometallic networks exhibit a characteristic graphene-like band structure with linear band dispersion at each K point.

中文翻译：

Ag（111）上有机金属双乙炔网络中的二维离域态†

研究了由Ag-双-乙炔键构成的表面支撑有机金属网络的电子结构，Ag-双-乙炔键是石墨二炔和类似石墨二炔网络自下而上合成的中间产物。扫描隧道显微镜（STM）和光谱学（STS）揭示了一种前沿的未占据的电子态，该态沿整个有机金属网络散布，并证明了Ag-双-乙炔键的共价性质。密度泛函理论（DFT）计算证实了所观察到的离域状态的空间分布，并将其归因于碳和银原子的能带混合以及金属表面的n掺杂。金属双乙炔键是典型的金属有机键，具有包含共价键和强离子贡献的混合特征。而且，K点。

更新日期：2018-02-05

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