摘要
We have investigated the electronic and structural properties of inorganic nanoribbons （BN, AIN, GaN, SiC, and ZnO） with unpassivated zigzag edges using density functional theory calculations. We find that, in general, the unpassivated zigzag edges can lead to spin-splitting of energy bands. More interestingly, the inorganic nanoribbons A1N and SiC with either one or two edges unpassivated are predicted to be half metallic. Possible structural reconstruction at the unpassivated edges and its effect on the electronic properties are investigated. The unpassivated N edge in the BN nanoribbon and P edge in the AlP nanoribbon are energetically less stable than the corresponding reconstructed edge. Hence, edge reconstruction at the two edges may occur at high temperatures. Other unpassivated edges of the inorganic nanoribbons considered in this study are all robust against edge reconstruction.
我们调查了无机的 nanoribbons 的电子、结构的性质(BN， AlN，原文如此，轧了并且 ZnO ) 与用密度的 unpassivated 之字形边功能的理论计算。我们发现一般来说， unpassivated 之字形边能导致精力乐队切开纺纱。更有趣地，无机的 nanoribbons AlN 并且原文如此，与或二个边， unpassivated 被预言是一半金属性。在电子性质上的 unpassivated 边和它的效果的可能的结构的重建被调查。在 BN nanoribbon 的 unpassivated N 边和在高山 nanoribbon 的 P 边是精力充沛地不比相应的重建的边稳定。因此，在二个边的边重建可以发生在高温度。在这研究考虑的无机的 nanoribbons 的另外的 unpassivated 边都对边重建是柔韧的。
