论文标题
C5作为最简单的Ultrahard同种异体，与第一原理混合SP2/SP3碳杂交混合物
C5 as simplest ultrahard allotrope with mixed sp2/sp3 carbon hybridizations from first principles
论文作者
论文摘要
从晶体化学的基本原理和密度功能性DFT计算中，新型的四方碳C5被提出为最简单的超容骨同素异质，并具有混合杂交碳杂交（SP2 -SP3）。新型的五角碳在动态和机械上都被识别为粘性和稳定。虽然电荷密度围绕四面体C-SP3进行定位，但发现围绕三角形C-SP2的定位，导致金属行为。沿四方C轴对齐的三角碳引起的各向异性结构特征可提供高维克的硬度，幅度接近钻石
From crystal chemistry rationale and density functional DFT calculations, novel tetragonal carbon C5 is proposed as simplest ultrahard allotrope with mixed hybrid carbon hybridizations (sp2 - sp3). Novel pentacarbon is identified as cohesive and stable both dynamically and mechanically. Whereas charge density is localized about tetrahedral C-sp3, it is found delocalized around trigonal C-sp2 resulting in metallic behavior. The anisotropic structure characteristics caused by the aligned trigonal carbon along the tetragonal c-axis provide high Vickers hardness with a magnitude close to diamond
