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Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands

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posted on 20.04.2016 by Thijs Vlugt, Zhaochuan Fan, M. (Marijn) Van Huis, L.C. (Li-Chiang) Lin, W.J. (Wim) Buijs
Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands, Z. Fan, L-C. Lin, W. Buijs, T.J.H. Vlugt, M.A. van Huis Nature Communications, doi:10.1038/ncomms11503 Sample input files for a MD simulation of 4.7-nm PbS NC in psuedoligands at 550K. Simulations were performed using the LAMMPS code (version 01Nov13). LAMMPS can de downloaded from: http://lammps.sandia.gov

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TU Delft, Faculty of Mechanical, Maritime and Materials Engineering

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TU Delft

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