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

Brigham Young University, Provo UT

Investigators

Abstract

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.