Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1004, Issue 1-3, Pages 131-137Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2011.07.049
Keywords
Silver nanoparticles; Molecular dynamics; Polyvinyl pyrrolidone
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Funding
- Mintek
- Department of Science and Technology (DST)
- National Research Foundation (NRF) South Africa, through the DST/Mintek Nanotechnology Innovation Centre (NIC)
- DST/NRF South Africa Research Chairs Initiative
- Rhodes University
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The use of surfactants to affect the shape evolution of silver nanoparticles is explored. This allows one to fine-tune the morphological evolution and the optical properties of the metal nanoparticles. Polyvinyl pyrrolidone (PVP) has been used as a surfactant to control the growth of silver nanoparticles at room temperature. In this paper, molecular dynamics simulations were performed to understand regio-selective adsorption of PVP that leads to the preferential growth of silver nanoparticles in dimethylformamide (DMF). The interaction energies between PVP and Ag(1 1 0), Ag(1 0 0) and Ag(1 1 1) crystal planes were calculated and in addition the length density profile of the surfactant on silver surfaces was also examined. Importantly, it has been demonstrated that the length distribution profiles analysis obtained from the molecular dynamics study fully explained the adsorption of PVP on the surface of silver nanoparticles through the carbonyl group of the PVP ring. The application of molecular dynamics simulation technique is important in understanding the evolution of silver nanoparticles and is vital in choosing the right surfactants. (C) 2011 Elsevier B.V. All rights reserved.
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