Rechtsman Mikael C, Stillinger Frank H, Torquato Salvatore
Department of Physics, Princeton University, Princeton, New Jersey, 08544, USA.
Phys Rev E Stat Nonlin Soft Matter Phys. 2007 Mar;75(3 Pt 1):031403. doi: 10.1103/PhysRevE.75.031403. Epub 2007 Mar 26.
Using inverse statistical-mechanical optimization techniques, we have discovered isotropic pair interaction potentials with strongly repulsive cores that cause the tetrahedrally coordinated diamond and wurtzite lattices to stabilize, as evidenced by lattice sums, phonon spectra, positive-energy defects, and self-assembly in classical molecular dynamics simulations. These results challenge conventional thinking that such open lattices can only be created via directional covalent interactions observed in nature. Thus, our discovery adds to fundamental understanding of the nature of the solid state by showing that isotropic interactions enable the self-assembly of open crystal structures with a broader range of coordination number than previously thought. Our work is important technologically because of its direct relevance generally to the science of self-assembly and specifically to photonic crystal fabrication.
利用逆统计力学优化技术，我们发现了具有强排斥核心的各向同性对相互作用势，这种势使得四面体配位的金刚石和纤锌矿晶格得以稳定，晶格求和、声子谱、正能量缺陷以及经典分子动力学模拟中的自组装都证明了这一点。这些结果挑战了传统观念，即这种开放晶格只能通过自然界中观察到的定向共价相互作用来形成。因此，我们的发现增进了对固态本质的基本理解，表明各向同性相互作用能够实现具有比以前认为的更广泛配位数的开放晶体结构的自组装。我们的工作在技术上很重要，因为它一般与自组装科学直接相关，特别是与光子晶体制造相关。
