Metere Alfredo, Oleynikov Peter, Dzugutov Mikhail, O'Keeffe Michael
Department of Materials and Environmental Chemistry, Stockholm University, S-106 91 Stockholm, Sweden.
Department of Mathematics, Royal Institute of Technology, S-100 44 Stockholm, Sweden.
J Chem Phys. 2014 Dec 21;141(23):234503. doi: 10.1063/1.4903925.
We report a molecular-dynamics simulation of a single-component system of particles interacting via a spherically symmetric potential that is found to form, upon cooling from a liquid state, a low-density porous crystalline phase. Its structure analysis demonstrates that the crystal can be described by a net with a topology that belongs to the class of topologies characteristic of the Metal-Organic Frameworks (MOFs). The observed net is new, and it is now included in the Reticular Chemistry Structure Resource database. The observation that a net topology characteristic of MOF crystals, which are known to be formed by a coordination-driven self-assembly process, can be reproduced by a thermodynamically stable configuration of a simple single-component system of particles opens a possibility of using these models in studies of MOF nets. It also indicates that structures with MOF topology, as well as other low-density porous crystalline structures can possibly be produced in colloidal systems of spherical particles, with an appropriate tuning of interparticle interaction.
我们报告了一个单组分粒子系统的分子动力学模拟，该系统通过球对称势相互作用，发现从液态冷却时会形成低密度多孔晶体相。其结构分析表明，该晶体可以用一种网络来描述，其拓扑结构属于金属有机框架（MOF）特有的拓扑结构类别。观察到的网络是新的，现在已被纳入网状化学结构资源数据库。已知由配位驱动的自组装过程形成的MOF晶体的网络拓扑结构，可以通过简单单组分粒子系统的热力学稳定构型再现，这一观察结果为在MOF网络研究中使用这些模型开辟了可能性。这也表明，通过适当调整粒子间相互作用，在球形粒子的胶体系统中可能产生具有MOF拓扑结构的结构以及其他低密度多孔晶体结构。
