.png){kind=icon}
返回
Graphane sheets and crystals under pressure
.png){kind=icon}
OA
AI
DOI：10.1073/pnas.1103145108.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
Eight isomeric two-dimensional graphane sheets are found in a theoretical study. Four of these nets-two built on chair cyclohexanes, two on boat-are more stable thermodynamically than the isomeric benzene, or polyacetylene. Three-dimensional crystals are built up from the two-dimensional sheets, and their hypothetical behavior under pressure (up to 300 GPa) is explored. While the three-dimensional graphanes remain, as expected, insulating or semiconducting in this pressure range, there is a remarkable inversion in stability of the five crystals studied. Two stacking polytypes that are not the most stable at ambient pressure (one based on an unusual chair cyclohexane net, the other on a boat) are significantly stabilized with increasing pressure relative to stackings of simple chair sheets. The explanation may lie in the balance on intra and intersheet contacts in the extended arrays.
Keyword:
benzene isomers
high pressure
structural searching
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
P
IF:
9.1
论文数:
10.8W
被引数:
73.5W
机构
引用论文
Towards the Rubromycins: An Efficient Synthesis of a Suitable Isocoumarin Precursor, its Lactam Analogue, and Palladium-Catalyzed Couplings.png)
Synthesis
SynthesisIF0
PREAI
分享收藏Third conformer of graphane: A first-principles density functional theory studyPHYSICAL REVIEW B
OAAI
PHYSICAL REVIEW BIF3.7
OAAI分享收藏The four-connected net in the CeCu2 structure and its ternary derivatives. Its electronic and structural propertiesCeCu2结构中的四联网及其三元导数其电子和结构特性INORGANIC CHEMISTRY
INORGANIC CHEMISTRYIF4.7
PREAI
分享收藏Ab-initio simulations of materials using VASP:: Density-functional theory and beyond使用VASP的材料的Ab-initio模拟:: 密度泛函理论和超越OAAI
OAAI分享收藏
查看更多内容