中文摘要：

表面修正可以是为控制 germanane 的性质的一个有效工具，即， hydrogenated germanene。在这个工作，我们调查形成，稳定性，结构和源于 germanane 的 hydrogermylation， alkoxylation， aminization 或 phenylation 的修改表面的 germanane 的电子性质。由假定 ~ 的典型器官的表面范围 33% ，我们在密度的框架把有机性地修改表面的 germanane 与 germanene 和 germanane 作比较功能的理论。尽管有器官的表面修正的吸热的性质，有机性地修改表面的 germanane 都可以稳定地存在，这被发现。器官的表面修正导致 GeGe 契约长度和 germanane 的 GeGeGe 契约角度的减少，当引起增加的 germanane 的弄弯的距离时。加氢让 germanene 从半金属改变到一个 direct-bandgap 半导体。器官的表面修正进一步影响产生 germanane 的乐队结构。Hydrogermylated/alkoxylated germanane 是一个 direct-bandgap 半导体，当 aminated/phenylated germanane 是一个 indirect-bandgap 半导体时。所有器官的表面修正产生 germanane 的 bandgap 的增加。

英文摘要：

Surface modification may be an effective means for controlling the properties of germanane, i.e., hydrogenated germanene. In this work, we investigate the formation, stability, structure and electronic properties of surface-modified germanane that results from the hydrogermylation, alkoxylation, aminization or phenylation of germanane. By assuming the typical organic surface coverage of -33%, we have com- pared organically surface-modified germanane with germanene and germanane in the framework of density functional theory. It is found that organically surface-modified germanane may all stably exist despite the endothermic nature of organic surface modification. Organic surface modification leads to the de- crease of the Ge--Ge bond length and the Ge--Ge-Ge bond angle ofgermanane, while causing the buckling distance of germanane to increase. Hydrogenation makes germanene change from a semimetal to a direct- bandgap semiconductor. Organic surface modification further impacts the band structure of the resulting germanane. Hydrogermylated/alkoxylated germanane is a direct-bandgap semiconductor, while aminated/ phenylated germanane is an indirect-bandgap semiconductor. All the organic surface modification gives rise to the increase of the bandgap of germanane.