论文标题
使用进化计算预测的薄硼纳米线的结构
The structure of thin boron nanowires predicted using evolutionary computations
论文作者
论文摘要
这项工作描述了基于遗传算法的策略的实施，并结合了第一原理计算，以识别最稳定的硼1D结构的结构。鉴于该主题上没有实验性和理论工作，我们将注意力集中在超薄1D硼结构的结构上。我们的方法可以通过更紧密的收敛标准在DFT级别进行进一步的优化，从而产生合理的结构候选。模拟涉及1D结构，每个单位细胞最多8个原子。我们已经确定了四个主要的结构组：具有三角形或三角形的平坦纳米线（单原状条纹）和“正方形”基序，带有较大孔的条纹，带开阔的管状形状的纳米线和常规纳米线。讨论了直径依赖性的结构变化。
This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of ultrathin 1D boron structures given the lack of previous experimental and theoretical work on this topic. Our methodology yields reasonable structural candidates for further optimizations at the DFT level with tighter convergence criteria. The simulations involved 1D structures with up to 8 atoms per unit cell. We have identified four main groups of structures: flat nanowires (monatomic-height stripes) with triangular or triangular and "square" motifs, stripes with larger holes, nanowires with an open tubular shape, and regular nanowires. The diameter-dependent structural changes are discussed.
