论文标题
单层，散装和纳米管的八角形家族
Octagonal Family of Monolayers, Bulk and Nanotubes
论文作者
论文摘要
最近出现了一类新的四型对称二维八角形八角形家族（O-MLS），并要求在基本层面上了解。金属氮化金属和碳化物家族（BN，Aln，Gan，Gec，SIC）以及C和BP的O-ML均经过计算设计，并研究了其稳定性和电子结构。这些二进制O-ML与杂交P状态在费米水平围绕电子结构中占主导地位的离子和共价键合。 O-C和O-BN的几何和结构相似性已被利用，形成了形成的杂种O-ML，从金属到绝缘相。锯齿形弯曲的O-MLS的堆叠会导致稳定的人体中心四方（BCT） - 裸相相，适用于大多数IV，III-V和II-VI组的大多数材料。与六角形（H）-ML滚动不同，垂直切割了O-BN和O-C散装或O形圈的堆积，提供了一种形成非常薄的O-Nanotubes（O-NT）的合理方法。由八角形图案形成的限制和散装结构对于理解潜在的科学和技术应用至关重要。
A new class of tetragonally symmetric 2D octagonal family of monolayers (o-MLs) has emerged recently and demands understanding at the fundamental level. o-MLs of metal nitride and carbide family (BN, AlN, GaN, GeC, SiC) along with C and BP are computationally designed and their stability and electronic structure are investigated. These binary o-MLs show mixed ionic and covalent bonding with the hybridized p states dominating the electronic structure around the Fermi level. Geometric and structural similarity of o-C and o-BN has been exploited to form patterned hybrid o-MLs ranging from metallic to insulating phases. Stacking of zigzag buckled o-MLs results in stable body centered tetragonal (bct)-bulk phase that is suitable for most materials from group IV, III-V and II-VI. Vertically cut chunks of o-BN and o-C bulk or stacking of o-rings, unlike rolling of hexagonal (h)-ML, provide a plausible way to form very thin o-nanotubes (o-NT). Confined and bulk structures formed with an octagonal motif are of fundamental importance to understand the underlying science and for technological applications.
