Morphological transformations and fusion of PbSe nanocrystals studied using atomistic simulations.
Molecular dynamics simulations are performed on capped and uncapped PbSe nanocrystals, employing newly developed classical interaction potentials. Here, we show that two uncapped nanocrystals fuse efficiently via direct surface attachment, even if they are initially misaligned. In sharp contrast to the general belief, interparticle dipole interactions do not play a significant role in this "oriented attachment" process. Furthermore, it is shown that presumably polar, capped PbSe{111} facets are never fully Pb- or Se-terminated.
Schapotschnikow
Philipp
P
Process and Energy Laboratory, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The Netherlands.
van Huis
Marijn A
MA
Zandbergen
Henny W
HW
Vanmaekelbergh
Daniël
D
Vlugt
Thijs J H
TJ