中文摘要：

采用以量子力学为基础的半经验计算方法--自洽和环境依赖的原子轨道线性理论，预测了类α-石墨炔的碳锗炔结构．研究了融碳锗炔的稳定结构、电子结构以及热力学稳定性，得到其最稳定的构型是Ge原子在六元环的六个顶角处，晶格常数为8．686A的六角原胞构成的单层平面蜂窝状结构．该结构是带隙为1．078eV的半导体．α-碳锗炔在很高的温度下都可以保持稳定，直到2280K时其长程有序态才被破坏，当体系低于此温度时，可以通过降温使其恢复到零温时的稳定平面结构．

英文摘要：

A structural stable crystalline analogue of α-graphyne is predicted by an efficient semi-empirical Hamiltonian scheme based on quantum mechanics. This analogue can be derived by substituting carbon atoms in six corners of α-graphyne with Ge atoms, which is referred to as α-CGeyne. We investigate the structure stability, electronic and thermodynamic properties of this analogue, and the calculations indicate that the most stable structure is a hexagonal honeycomb planar structure with a lattice constant of 8.686 A. This material is a semiconductor with a band gap of 1.078 eV and it can keep intact until 2280 K and recovers to its initial structure through quenching.