Ormrod Morley David, Wilson Mark
Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom.
J Phys Condens Matter. 2018 Dec 19;30(50):50LT02. doi: 10.1088/1361-648X/aae61a. Epub 2018 Nov 21.
Two-dimensional networks are constructed by reference to a distribution of ring sizes and a parameter (α) which controls the preferred nearest-neighbour spatial correlations, and allows network topologies to be varied in a systematic manner. Our method efficiently utilizes the dual lattice and allows the range of physically-realisable configurations to be established and compared to networks observed for a wide range of real and model systems. Three different ring distributions are considered; a system containing five-, six- and seven-membered rings only (a proxy for amorphous graphene), the configuration proposed by Zachariasen in 1932, and a configuration observed experimentally for thin (near-2D) films of SiO. The system energies are investigated as a function of the network topologies and the range of physically-realisable structures established and compared to known experimental results. The limits on the parameter α are discussed and compared to previous results. The evolution of the network structure as a function of topology is discussed in terms of the ring-ring pair distribution functions.
二维网络是通过参考环尺寸分布和一个控制首选最近邻空间相关性的参数(α)构建的,该参数允许网络拓扑以系统的方式变化。我们的方法有效地利用了对偶晶格,并允许建立可物理实现的构型范围,并与在各种实际和模型系统中观察到的网络进行比较。考虑了三种不同的环分布;一个仅包含五元、六元和七元环的系统(非晶石墨烯的替代物),1932年扎卡里亚森提出的构型,以及在SiO薄膜(近二维)中实验观察到的构型。研究了系统能量作为网络拓扑的函数,建立了可物理实现的结构范围,并与已知的实验结果进行了比较。讨论了参数α的限制,并与以前的结果进行了比较。根据环-环对分布函数讨论了网络结构作为拓扑函数的演变。