TY - JOUR
T1 - Molecular phenomena in colloidal nanostructure synthesis
AU - Fichthorn, Kristen A.
N1 - Funding Information:
This study was funded by the Department of Energy, Office of Basic Energy Sciences, Materials Science Division, grant number DE-FG02-07ER46414. This study used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by NSF/OCI-1053575.
PY - 2014
Y1 - 2014
N2 - We review our recent studies of molecular phenomena that can affect the shapes of colloidal nanocrystals grown in solution-phase syntheses. We first present an overview of our first-principles studies with density functional theory aimed at understanding the workings of polymeric structure-directing agents (SDAs). We demonstrate that polyvinylpyrrolidone (PVP), a successful SDA for producing {100}-faceted Ag nanostrutures, possesses selective binding to Ag(100) at the segment level and it is also sufficiently stiff to achieve the correlated binding of neighbouring chain segments. In contrast, polyethylene oxide, which is not so successful, has weaker segmental selectivity and is not as stiff as PVP. We also review our studies of how solvent can influence the growth of anisotropic nanocrystals by directing nanocrystal aggregation.
AB - We review our recent studies of molecular phenomena that can affect the shapes of colloidal nanocrystals grown in solution-phase syntheses. We first present an overview of our first-principles studies with density functional theory aimed at understanding the workings of polymeric structure-directing agents (SDAs). We demonstrate that polyvinylpyrrolidone (PVP), a successful SDA for producing {100}-faceted Ag nanostrutures, possesses selective binding to Ag(100) at the segment level and it is also sufficiently stiff to achieve the correlated binding of neighbouring chain segments. In contrast, polyethylene oxide, which is not so successful, has weaker segmental selectivity and is not as stiff as PVP. We also review our studies of how solvent can influence the growth of anisotropic nanocrystals by directing nanocrystal aggregation.
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U2 - 10.1080/08927022.2013.840899
DO - 10.1080/08927022.2013.840899
M3 - Article
AN - SCOPUS:84896779332
SN - 0892-7022
VL - 40
SP - 134
EP - 140
JO - Molecular Simulation
JF - Molecular Simulation
IS - 1-3
ER -