Einollahzadeh Hamideh, Fazeli Seyed Mahdi, Dariani Reza Sabet
Department of Physics, Alzahra University , Tehran , Iran.
Department of Physics, University of Qom , Qom , Iran.
Sci Technol Adv Mater. 2016 Oct 7;17(1):610-617. doi: 10.1080/14686996.2016.1219970. eCollection 2016.
In this paper, we theoretically consider a two dimensional nanomaterial which is a form of hydrogenated penta-graphene; we call it penta-graphane. This structure is obtained by adding hydrogen atoms to the sp bonded carbon atoms of penta-graphene. We investigate the thermodynamic and mechanical stability of penta-graphane. We also study the electronic and phononic structure of penta-graphane. Firstly, we use density functional theory with the revised Perdew-Burke-Ernzerhof approximation to compute the band structure. Then one-shot GW (GW) approach for estimating accurate band gap is applied. The indirect band gap of penta-graphane is 5.78 eV, which is close to the band gap of diamond. Therefore, this new structure is a good electrical insulator. We also investigate the structural stability of penta-graphane by computing the phonon structure. Finally, we calculate its specific heat capacity from the phonon density of states. Penta-graphane has a high specific heat capacity, and can potentially be used for storing and transferring energy.
在本文中，我们从理论上考虑了一种二维纳米材料，它是氢化五石墨烯的一种形式；我们将其称为五石墨烷。这种结构是通过向五石墨烯的sp键合碳原子添加氢原子而获得的。我们研究了五石墨烷的热力学和力学稳定性。我们还研究了五石墨烷的电子和声子结构。首先，我们使用采用修订的佩德韦-伯克-恩泽霍夫近似的密度泛函理论来计算能带结构。然后应用单次GW（GW）方法来估计精确的带隙。五石墨烷的间接带隙为5.78电子伏特，这与金刚石的带隙相近。因此，这种新结构是一种良好的电绝缘体。我们还通过计算声子结构来研究五石墨烷的结构稳定性。最后，我们从声子态密度计算其比热容。五石墨烷具有较高的比热容，并有可能用于能量存储和传输。
