The Covalent Functionalization of Layered Black Phosphorus by Nucleophilic Reagents,Angewandte Chemie International Edition

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The Covalent Functionalization of Layered Black Phosphorus by Nucleophilic Reagents
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2017-07-17 08:18:18 , DOI: 10.1002/anie.201705722
Zdeněk Sofer ₁ , Jan Luxa ₁ , Daniel Bouša ₁ , David Sedmidubský ₁ , Petr Lazar ₂ , Tomáš Hartman ₃ , Hilde Hardtdegen ₄ , Martin Pumera ₅

Affiliation

Layered black phosphorus has been attracting great attention due to its interesting material properties which lead to a plethora of proposed applications. Several approaches are demonstrated here for covalent chemical modifications of layered black phosphorus in order to form P−C and P-O-C bonds. Nucleophilic reagents are highly effective for chemical modification of black phosphorus. Further derivatization approaches investigated were based on radical reactions. These reagents are not as effective as nucleophilic reagents for the surface covalent modification of black phosphorus. The influence of covalent modification on the electronic structure of black phosphorus was investigated using ab initio calculations. Covalent modification exerts a strong effect on the electronic structure including the change of band-gap width and spin polarization.

中文翻译：

亲核试剂对黑色磷的共价功能化作用

层状黑磷由于其有趣的材料特性而引起了极大的关注，该特性导致了许多建议的应用。这里展示了几种方法用于层状黑磷的共价化学修饰，以形成Pc和POC键。亲核试剂对黑磷的化学修饰非常有效。进一步研究的衍生化方法基于自由基反应。这些试剂对黑磷的表面共价修饰不如亲核试剂有效。使用从头算计算研究了共价修饰对黑磷电子结构的影响。共价修饰对电子结构产生很大影响，包括带隙宽度的变化和自旋极化。

更新日期：2017-07-17

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