Konstantin P. Katin , Alexey I. Podlivaev , Alexei I. Kochaev , Pavel A. Kulyamin , Yusupbek Bauetdinov , Anastasiya A. Grekova , Igor V. Bereznitskiy , Mikhail M. Maslov
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引用次数: 0
摘要
我们对八种碳单层材料进行了计算研究,包括最近合成的联苯、石墨烯和 DHQ 石墨烯,它们都是双层 C2H-二元胺的前体。层间约 1.6 Å 的 C-C 键证实了单层之间的强共价键。密度泛函理论计算显示,所研究的二元胺具有 1.5 至 4.2 eV 的宽带隙。基于石墨烯异构体的二元胺大大扩展了传统石墨烯衍生物和其他传统碳材料的电子和光学特性范围。紧密结合分子动力学模拟表明,由于层间键容易断裂,二元胺的稳定性不如单层。在考虑的八种结构中,只有三种菱形被确定为适合在约 500 K 的高温下加工的稳定体系。通过推移弹带方法,我们了解了热分解的速率定义步骤和相应的能量势垒,这三种稳定的二元胺的能量势垒分别为 2.79、4.86 和 5.41 eV。所考虑的二元胺的弹性常数与石墨烯的弹性常数相当。二元胺的吸光度光谱是通过线性响应时变密度泛函理论计算得出的。
Diamanes from novel graphene allotropes: Computational study on structures, stabilities and properties
We have computationally studied eight carbon monolayer materials, including the recently synthesized biphenylene, graphyne, and DHQ-graphene, as precursors of the bilayer C2H-diamanes. The interlayer C-C bonds of about 1.6 Å confirmed the strong covalent bonding between the monolayers. Density functional theory calculations revealed that the considered diamanes have a wide range of band gaps ranging from 1.5 to 4.2 eV. Diamanes, which are based on graphene allotropes, significantly expand the range of electronic and optical properties of conventional graphene derivatives and other traditional carbon materials. Tight-binding molecular dynamics simulations showed that diamanes are less stable than monolayers due to tendency of interlayer bonds tend to break. Out of the eight considered structures, only three diamonds were identified as certain stable systems suitable for processing at elevated temperatures of about 500 K. The nudged elastic band approach provided an understanding of the rate-defined thermal decomposition steps and corresponding energy barriers, which are equal to 2.79, 4.86, and 5.41 eV for the three stable diamanes. The elastic constants of the considered diamanes are comparable to those of graphene. The absorbance spectra of diamanes are calculated using linear response time-dependent density functional theory.
期刊介绍:
FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)