化学
共价键
密度泛函理论
石墨烯
掺杂剂
计算化学
从头算
结晶学
从头算量子化学方法
分子
纳米技术
有机化学
兴奋剂
光电子学
物理
材料科学
作者
Ilya Piskun,Raymond Blackwell,Joaquim Jornet-Somoza,Fangzhou Zhao,Angel Rubio,Steven G. Louie,Felix R. Fischer
摘要
The integration of substitutional dopants at predetermined positions along the hexagonal lattice of graphene-derived polycyclic aromatic hydrocarbons is a critical tool in the design of functional electronic materials. Here, we report the unusually mild thermally induced oxidative cyclodehydrogenation of dianthryl pyrazino[2,3-g]quinoxalines to form the four covalent C-N bonds in tetraazateranthene on Au(111) and Ag(111) surfaces. Bond-resolved scanning probe microscopy, differential conductance spectroscopy, along with first-principles calculations unambiguously confirm the structural assignment. Detailed mechanistic analysis based on ab initio density functional theory calculations reveals a stepwise mechanism featuring a rate determining barrier of only ΔE⧧ = 0.6 eV, consistent with the experimentally observed reaction conditions.
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