Instituto de Química, Universidade Federal do Rio de Janeiro, Av. Athos da Silveira Ramos 149, Cidade Universitária, Rio de Janeiro, RJ, 21941-909, Brazil.
Instituto de Física, Universidade Federal do Rio de Janeiro, Caixa Postal 68528, Rio de Janeiro, RJ, 21941-972, Brazil.
Chemphyschem. 2020 Jan 3;21(1):59-64. doi: 10.1002/cphc.201900966. Epub 2019 Dec 9.
A structurally stable microporous metallic carbon allotrope, poly(spiro[2.2]penta-1,4-diyne) or, for short, spiro-carbon, with I4 /amd (D ) symmetry is predicted by first-principles calculations using density functional theory (DFT). The calculations of electronic, vibrational, and structural properties show that spiro-carbon has lower relative energy than other elusive carbon allotropes such as T-Carbon and 1-diamondyne (Y-Carbon). Its structure can be pictured as a set of trans-cisoid-polyacetylene chains tangled and interconnected together by sp carbon atoms. Calculations reveal a metallic electronic structure arising from an "intrinsic doping" of trans-cisoid-polyacetylene chains with sp carbon atoms. Possible synthetic routes and various simulated spectra (XRD, NMR, and IR absorption) are provided in order to guide future efforts to synthesize this novel material.
一种结构稳定的微孔金属碳同素异形体，聚（螺[2.2]戊-1,4-二炔）或简称螺碳，具有 I4 /amd (D ) 对称性，是通过使用密度泛函理论（DFT）的第一性原理计算预测的。电子、振动和结构性质的计算表明，螺碳的相对能量低于其他难以捉摸的碳同素异形体，如 T-碳和 1-二炔（Y-碳）。它的结构可以被描绘为一组反式顺式聚乙炔链，由 sp 碳原子纠缠和相互连接在一起。计算表明，金属电子结构是由 sp 碳原子对反式顺式聚乙炔链的“本征掺杂”引起的。提供了可能的合成途径和各种模拟谱（XRD、NMR 和 IR 吸收），以指导未来合成这种新型材料的努力。
