Orientational ordering of passivating ligands on CdS nanorods in solution generates strong rod-rod interactions

Nano Lett. 2014 Jan 8;14(1):57-65. doi: 10.1021/nl403067p. Epub 2013 Dec 10.


We present the first nearly atomistic molecular dynamics study of nanorod-nanorod association in explicit solvent, showing that inter-rod forces can be dominated by microscopic factors absent in common continuum descriptions. Specifically, we find that alkane ligands on faceted CdS nanorods in n-hexane undergo a temperature-dependent order-disorder transition akin to that of self-assembled monolayers on macroscopic substrates. This collective ligand alignment organizes nearby solvent molecules, strongly influencing the statistics of rod-rod separation. The strong temperature dependence of this mechanism could be exploited in the laboratory to manipulate and optimize the assembly of ordered structures.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.