A planar- sheet nongraphitic zero- bandgap sp2 carbon phase made by the low- temperature reaction of γ- graphyne

• 成果类型: Article
• 署名作者: Aliev, Ali E.; Guo, Yongzhe; Fonseca, Alexandre F.; Razal, Joselito M.; Wang, Zhong; Galvao, Douglas S.; Bolding, Claire M.; Chapman-Wilson, Nathaniel E.; Desyatkin, Victor G.; Leisen, Johannes E.; Ribeiro Jr, Luiz A.; Kanegae, Guilherme B.; Lynch, Peter; Zhang, Jizhen; Judicpa, Mia A.; Parra, Aaron M.; Zhang, Mengmeng; Gao, Enlai; Hu, Lifang; Rodionov, Valentin O.; Baughman, Ray H.
• 署名单位: University of Texas System; University of Texas Dallas; Wuhan University; Universidade Estadual de Campinas; Deakin University; University System of Ohio; Case Western Reserve University; University System of Georgia; Georgia Institute of Technology; Universidade de Brasilia; Universidade de Brasilia; Commonwealth Scientific & Industrial Research Organisation (CSIRO); University of Texas System; University of Texas Dallas
• 刊物名称: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
• ISSN/ISSBN: 0027-12260
• DOI: 10.1073/pnas.2413194122/-/DCSupplemental
• 发表日期: 2025-02-04
• 关键词: electronic-structure; force-field; all-carbon; reaxff; allotrope

摘要

The highest sheet symmetry form of graphyne, with one triple bond between each neighboring hexagon in graphene, irreversibly transforms exothermically at ambient pressure and low temperatures into a nongraphitic, planar- sheet, zero- bandgap phase consisting of intrasheet- bonded sp2 carbons. The synthesis of this sp2 carbon phase is demonstrated, and other carbon phases are described for possible future synthesis from graphyne without breaking graphyne bonds. While measurements and theory indicate that the reacting graphyne becomes nonplanar because of sheet wrinkling produced by dimensional mismatch between reacted and nonreacted sheet regions, sheet planarity is regained when the reaction is complete. Although the observed elimination of triple bonds to make parallel planar sp2 carbon sheets likely requires ordered transformation within each sheet, diffraction data for reacted multisheet stacks indicate that the relative lateral positions of neighboring sheets are disordered, as predicted, since no crystalline diffraction peak (other than for the intersheet spacing) is observed.