Department of Chemistry, Northwestern University, Evanston, 60208, USA.
Nano Lett. 2012 Oct 10;12(10):5275-80. doi: 10.1021/nl3025104. Epub 2012 Sep 19.
We report a method based on density functional theory molecular dynamics that allows us to calculate the plasmonic properties of liquid metals and metal alloys from first principles with no a priori knowledge of the system. We show exceptional agreement between the simulated and measured optical constants of liquid Ga and the room temperature liquid In-Ga eutectic alloy (T(m) = 289 K). We then use this method to analyze the plasmonic properties of various alloy concentrations in the In-Ga system. The plasmonic performance of the In-Ga system decreases with increasing In concentration. However, the benefits of a room-temperature plasmonic liquid are likely to outweigh the minor reduction in plasmonic performance when moving from pure Ga to the eutectic composition. Our results show that density functional theory molecular dynamics can be used as a predictive tool for studying the optical properties of liquid metal systems amenable to plasmonics.
我们报告了一种基于密度泛函理论分子动力学的方法，该方法允许我们从第一性原理出发，无需对系统有先验知识，即可计算液态金属和金属合金的等离子体特性。我们展示了液态 Ga 和室温液态 In-Ga 共晶合金（T(m) = 289 K）的模拟和测量光学常数之间的出色一致性。然后，我们使用该方法分析了 In-Ga 系统中各种合金浓度的等离子体特性。In-Ga 系统的等离子体性能随 In 浓度的增加而降低。然而，当从纯 Ga 移动到共晶成分时，室温等离子体液体的优势可能会超过等离子体性能的微小降低。我们的结果表明，密度泛函理论分子动力学可用于作为一种预测工具，用于研究适用于等离子体的液态金属系统的光学性质。
