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Theoretical study of porous surfaces derived from graphene and boron nitride
Journal of Solid State Chemistry ( IF 3.3 ) Pub Date : 2017-10-18 , DOI: 10.1016/j.jssc.2017.10.025
G.S.L. Fabris , N.L. Marana , E. Longo , J.R. Sambrano

Porous graphene (PG), graphenylene (GP), inorganic graphenylene (IGP-BN), and porous boron nitride (PBN) single-layer have been studied via periodic density functional theory with a modified B3LYP functional and an all-electron Gaussian basis set. The structural, elastic, electronic, vibrational, and topological properties of the surfaces were investigated. The analysis showed that all porous structures had a nonzero band gap, and only PG exhibited a non-planar shape. All porous structures seem to be more susceptible to longitudinal deformation than their pristine counterparts, and GP exhibits a higher strength than graphene in the transversal direction. In addition, the electron densities of GP and IGP-BN are localized closer to the atoms, in contrast with PG and PBN, whose charge density is shifted towards the pore center; this property could find application in various fields, such as gas adsorption.



中文翻译:

石墨烯和氮化硼衍生的多孔表面的理论研究

通过周期性密度泛函理论,改进的B3LYP泛函和全电子高斯基集,研究了多孔石墨烯(PG),石墨烯(GP),无机石墨烯(IGP-BN)和多孔氮化硼(PBN)单层。研究了表面的结构,弹性,电子,振动和拓扑特性。分析表明,所有多孔结构均具有非零的带隙,并且仅PG显示出非平面的形状。与原始结构相比,所有多孔结构似乎都更容易发生纵向变形,并且GP在横向上的强度高于石墨烯。另外,与PG和PBN相比,GP和IGP-BN的电子密度更靠近原子,而PG和PBN的电子密度向孔中心移动。

更新日期:2017-12-14
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