Designing convex repulsive pair potentials that favor assembly of kagome and snub square lattices.
Designing convex repulsive pair potentials that favor assembly of kagome and snub square lattices.
复制标题
设计有利于 kagome 和 snub 方晶格组装的凸排斥对势。
DOI：
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发表时间：
2016
影响因子：
4.4
通讯作者：
Thomas M Truskett
中科院分区：
文献类型：
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作者：
W. Piñeros;M. Baldea;Thomas M Truskett
基于最近引入的逆策略，设计了各向同性和凸排斥对势，有利于粒子组装成kagome和等边冷落方形晶格。前一种相互作用是通过变分问题的数值解得到的，该变分问题使势的基态为kagome晶格的密度范围最大化。类似的优化也针对低方形晶格进行，采用了一个约束，要求目标比选择的竞争结构具有最小的化学势优势。这一约束有助于发现各向同性相互作用，尽管其配位壳中粒子的空间分布不对称，并且存在紧密竞争的结构，但这一相互作用仍有利于作为基态结构的冷落方形晶格。与早期发表的结果一致[W。Piñeros et al.， J. Chem。物理学报，144,084502(2016)]，在相互作用优化中，为目标晶格施加更大的化学势优势，导致具有增强热稳定性的组装。
Building on a recently introduced inverse strategy, isotropic and convex repulsive pair potentials were designed that favor assembly of particles into kagome and equilateral snub square lattices. The former interactions were obtained by a numerical solution of a variational problem that maximizes the range of density for which the ground state of the potential is the kagome lattice. Similar optimizations targeting the snub square lattice were also carried out, employing a constraint that required a minimum chemical potential advantage of the target over select competing structures. This constraint helped to discover isotropic interactions that meaningfully favored the snub square lattice as the ground state structure despite the asymmetric spatial distribution of particles in its coordination shells and the presence of tightly competing structures. Consistent with earlier published results [W. Piñeros et al., J. Chem. Phys. 144, 084502 (2016)], enforcement of greater chemical potential advantages for the target lattice in the interaction optimization led to assemblies with enhanced thermal stability.