화학공학소재연구정보센터
Chemical Physics Letters, Vol.646, 110-118, 2016
Computational analysis of hydrogenated graphyne folding
This letter employs molecular mechanics simulations to analyze the geometric changes of foreign-atom doped graphyne. Simulation results show that higher the density of dopant and the greater area covered by the dopant correlates to a greater folding angle of the graphyne sheet. Compared to graphene, graphyne folding could prove to be more effective for various nanodevices based on its unique band gap, especially when doped, and its tunable interactions with and absorption of foreign molecules. Therefore, our findings may offer unique perspectives into the development of novel graphyne-based nanodevices and stimulate the community's research interest in graphene-related origami. (C) 2016 Elsevier B.V. All rights reserved.