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Tuning the Properties of Graphdiyne by Introducing Electron‐Withdrawing/Donating Groups
Author(s) -
Xie Chipeng,
Hu Xiuli,
Guan Zhaoyong,
Li Xiaodong,
Zhao Fuhua,
Song Yuwei,
Li Yuan,
Li Xiaofang,
Wang Ning,
Huang Changshui
Publication year - 2020
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.202004454
Subject(s) - electronegativity , polar effect , band gap , alkali metal , electron affinity (data page) , lithium (medication) , diffusion , chemistry , electron , crystallography , materials science , organic chemistry , molecule , thermodynamics , optoelectronics , physics , medicine , endocrinology , quantum mechanics
The properties of graphdiyne (GDY), such as energy gap, morphology, and affinity to alkali metals, can be adjusted by including electron‐withdrawing/donating groups. The push–pull electron ability and size differences of groups play a key role on the partial property adjusting of GDY derivatives MeGDY, HGDY, and CNGDY. Cyano groups (electron‐withdrawing) and methyl groups (electron‐donating) decrease the band gap and increase the conductivity of the GDY network. The cyano and methyl groups affects the aggregation of GDY, providing a higher number of micropores and specific surface area. These groups also endow the original GDY additional advantages: the stronger electronegativity of cyano groups increase the affinity of GDY frameworks to lithium atoms, and the larger atomic volume of methyl groups increases the interlayer distance and provides more storage space and diffusion tunnels.