SGER: Molecular Simulations of the Interface and Double Layer for Model Copper-Electrodeposition Baths: Effects of Organic Additives

本文的目的是通过分子动力学模拟来研究含添加剂铜电沉积槽模型系统的界面和双电层特征。目的是在假设这是模拟电沉积最重要的区域的情况下，利用分子模型研究电双层和铜表面的性质。该方法将采用最新的计算进展，并将探索计算化学和分子动力学的新方法。分子动力学模拟将用于研究含添加剂铜电沉积槽模型系统的界面和双电层特性。实验测量表明，添加剂的分子性质变化很小，但在双层电容、电极极化和铜沉积方面存在重要差异。分子动力学模拟可以应用于直接将观察到的行为与分子结构和分子间相互作用联系起来。这项工作的教育部分将包括指导和监督研究生。电沉积目前正在微处理器工业中用于亚微米互连，这项工作可能会对这些工艺产生影响。

The objective of this proposal is to develop molecular dynamics simulations to study the interface and electrical double layer for model systems characteristic of copper electrodepostion baths containing additives. The intent is to investigate the nature of the electrical double layer and the copper surface using molecular modeling under the hypothesis that this is the most important region for modeling electrodeposition. The approach will employ recent computational advances and will explore novel methods in computational chemistry and molecular dynamics. Molecular dynamics simulations will be used to study the interface and electrical double layer for model systems characteristic of copper electrodepostion baths containing additives. Experimental measurements show important differences in double-layer capacitance, electrode polarization, and copper deposition with small changes in the molecular nature of the additives. Molecular dynamics simulations may be applicable for directly relating observed behavior to molecular structure and intermolecular interactions. The educational portion of the work will involve the mentoring and supervision of graduate students. Electrodeposition is currently being used in the microprocessor industry for submicron interconnects, and this work may have an impact on these processes.