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Automated Protocols for Macromolecular Crystallization at the MRC Laboratory of Molecular Biology

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(PbS)32: a baby crystal.

B Kiran¹, Anil K Kandalam, Rameshu Rallabandi

¹Department of Chemistry, McNeese State University, Lake Charles, Louisiana 70609, USA. kiran@mcneese.edu

The Journal of Chemical Physics

|January 21, 2012

Summary

The smallest cubic lead sulfide (PbS) cluster, (PbS)(32), acts as a "baby crystal" with bulk-like coordination. This finding aids in predicting how these clusters form larger, ordered nano-blocks on surfaces.

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Area of Science:

Materials Science
Computational Chemistry
Surface Science

Background:

Understanding the transition from atomic clusters to bulk materials is crucial in nanoscience.
Lead sulfide (PbS) clusters are of interest due to their unique electronic and optical properties.
Identifying the smallest cluster exhibiting bulk-like properties can provide fundamental insights into crystal formation.

Purpose of the Study:

To identify the smallest cubic lead sulfide cluster with bulk-like coordination.
To investigate the aggregation behavior of these clusters on a surface.
To validate theoretical predictions with experimental observations.

Main Methods:

Density functional theory (DFT) calculations were employed to study lead sulfide clusters.
Mass-selected (PbS)(32) clusters were deposited onto highly ordered pyrolytic graphite (HOPG).
Scanning tunneling microscopy (STM) was used to image the resulting aggregates.

Main Results:

The (PbS)(32) cluster was identified as the smallest cubic cluster with an inner core exhibiting bulk-like sixfold coordination.
Calculated cluster dimensions accurately predict the formation of square and rectangular nano-blocks upon surface deposition.
Experimental results confirmed the theoretical predictions regarding cluster aggregation and nano-block formation.

Conclusions:

The (PbS)(32) cluster serves as a fundamental building block, or 'baby crystal,' for bulk lead sulfide.
The study provides a predictive model for the self-assembly of lead sulfide nanostructures.
This work bridges theoretical calculations and experimental validation in cluster science.