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

本提案的目的是开发分子动力学模拟研究的界面和双电层的模型系统的特性，铜电沉积浴含有添加剂。 其目的是调查的性质的双电层和铜表面的分子建模的假设下，这是最重要的区域建模电沉积。 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的铜电沉积液模型系统的界面和双电层特性。 实验测量表明，在添加剂的分子性质的变化很小的双层电容，电极极化，和铜沉积的重要差异。 分子动力学模拟可适用于将观察到的行为与分子结构和分子间相互作用直接关联。 这项工作的教育部分将涉及指导和监督研究生。 电沉积目前正用于微处理器工业中的亚微米互连，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.