CdS Project

: This project centers on the structure and electronic properties of encapsulated cadmium sulfide nanoparticles. Our interest is to understand the fundamental principles that lead to stable, functionalized quantum dots. The challenge of creating functionalized, robust quantum confined group II-VI semiconductor nanoclusters (NC’s) involves the ability to realize size-controlled and size-stable nanocrystallites. The objective is to provide atomistic-level and fundamental insight into the structure, stability and aqueous assembly of CdS NC’s and of higher-order NC architectures with unique physical properties.

Goals: The goals of this project are to develop and apply computational protocols to study organic and peptide encapsulated CdS nanoparticles. To achieve these goals we will make use of quantum mechanical methods, molecular mechanical methods as well as Brownian dynamics methods. Using these computational methods we will explore the structure and electronic properties of these nanoparticles. The broader impacts of the proposed activity efforts focus upon the training and education of future scientists in multidisciplinary sciences, and the impact of providing a novel tool set that will assist scientists in quantum dot research related to information technology.


  • Nunes, S.; Zhou, Z.; Evanseck, J. D.; Madura, J. D. Computational analysis of Cadmium Sulfide (CdS) Nanocrystals” Encyclopedia of Nanoscience and Nanotechnology 2004, MarcelDekker Inc.
  • Spreitzer, G. et al. Peptide-encapsulated CdS Nanoclusters from a Combinatorial Ligand Library. Chemical Communications (Cambridge). (3), 209-210. 2000.