Hao Chen, Shan Jiang, Jing Wang, Ying Xu, Dan Zhou
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引用次数: 0
摘要
设计同时表现出机械稳健性和量子功能的碳同素异形体仍然是一个长期的挑战。在这里,我们报告了cT16的综合第一性原理研究,cT16是一种三维sp2杂化碳网络,具有拓扑上相互连接的类石墨烯片。该结构具有较高的理想拉伸和剪切强度,并且由于应变诱导的键重杂化和层间滑移机制而具有明显的各向异性。电子结构计算表明cT16本质上是金属的,其色散π带跨越费米能级。声子色散证实了它的动力学稳定性,对Eliashberg谱函数的分析得到了一个中等的电子-声子耦合常数(λ = 0.481)和对数平均频率为696.2 K。通过Allen-Dynes公式估计,在不需要任何外部掺杂或插层的情况下,超导转变温度可达到7.2 K at。与现有的碳超导体如CaC6或掺硼金刚石相比,cT16独特地结合了化学纯度、结构弹性和内在超导性。这些发现将cT16定位为一种有前途的轻质碳超导体,并扩展了三维sp²-碳框架的功能领域。
Ideal Strength and Emergent Superconductivity in a Three-Dimensional sp2-Carbon Network cT16
The design of carbon allotropes that simultaneously exhibit mechanical robustness and quantum functionalities remains a longstanding challenge. Here, we report a comprehensive first-principles study of cT16, a three-dimensional sp2-hybridized carbon network with topologically interlinked graphene-like sheets. The structure features high ideal tensile and shear strengths, with pronounced anisotropy arising from strain-induced bond rehybridization and interlayer slipping mechanisms. Electronic structure calculations reveal that cT16 is intrinsically metallic, with dispersive π-bands crossing the Fermi level. Phonon dispersion confirms its dynamical stability, and analysis of the Eliashberg spectral function yields a moderate electron-phonon coupling constant (λ = 0.481) and a logarithmic average frequency of 696.2 K. The superconducting transition temperature is estimated to reach 7.2 K at via the Allen-Dynes formula, without requiring any external doping or intercalation. Compared to existing carbon superconductors such as CaC6 or boron-doped diamond, cT16 uniquely combines chemical purity, structural resilience, and intrinsic superconductivity. These findings position cT16 as a promising lightweight carbon superconductor and expand the functional landscape of three-dimensional sp²-carbon frameworks.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.