Atomic-Scale Theory and Simulations for Colloidal Metal Nanocrystal Growth
被引:18
作者:
Fichthorn, Kristen A.
论文数: 0引用数: 0
h-index: 0
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Penn State Univ, Dept Phys, University Pk, PA 16802 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Fichthorn, Kristen A.
[1
,2
]
机构:
[1] Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
[2] Penn State Univ, Dept Phys, University Pk, PA 16802 USA
A significant challenge in the development of functional nanomaterials is understanding the growth of colloidal nanocrystals. Although it is presently possible to achieve the shape-selective growth of colloidal nanocrystals, the process is not well understood and not generally scalable to a manufacturing environment. Advances in our fundamental understanding are hampered by the complexity of the colloidal environment, which makes it difficult to experimentally interrogate the liquidsolid interface of a growing nanocrystal. Theory can be beneficial, but because of the lack of quantitative experimental data, theoretical efforts should be based on first-principles to ensure sufficient accuracy. I review our studies with first-principles, density-functional theory of how polyvinylpyrrolidone (PVP), a widely used structure-directing agent (SDA) in the synthesis of Ag nanocrystals, might function effectively as an SDA. These studies indicate that the beneficial characteristics of PVP are not present in poly(ethylene oxide) (PEO), which is experimentally determined to be less effective as an SDA. I discuss our recently developed force field to characterize the interaction of PVP, PEO, and ethylene glycol solvent with Ag surfaces. The availability of a reliable force field will enable future studies using classical molecular dynamics simulations to probe various aspects of nanocrystal growth.
机构:
Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15260 USA
Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USAUniv Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
Al-Saidi, W. A.
;
Voora, Vamsee K.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15260 USAUniv Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
Voora, Vamsee K.
;
Jordan, Kenneth D.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15260 USAUniv Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
机构:
Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USAUniv Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA
Al-Saidi, W. A.
;
Feng, Haijun
论文数: 0引用数: 0
h-index: 0
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
S China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510640, Peoples R ChinaUniv Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA
Feng, Haijun
;
Fichthorn, Kristen A.
论文数: 0引用数: 0
h-index: 0
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Penn State Univ, Dept Phys, University Pk, PA 16802 USAUniv Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Alimohammadi, Mozhgan
;
Fichthorn, Kristen A.
论文数: 0引用数: 0
h-index: 0
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Penn State Univ, Dept Phys, University Pk, PA 16802 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Alimohammadi, Mozhgan
;
Fichthorn, Kristen A.
论文数: 0引用数: 0
h-index: 0
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Penn State Univ, Dept Phys, University Pk, PA 16802 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
机构:
Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USAUniv Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA
机构:
Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15260 USA
Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USAUniv Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
Al-Saidi, W. A.
;
Voora, Vamsee K.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15260 USAUniv Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
Voora, Vamsee K.
;
Jordan, Kenneth D.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15260 USAUniv Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
机构:
Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USAUniv Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA
Al-Saidi, W. A.
;
Feng, Haijun
论文数: 0引用数: 0
h-index: 0
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
S China Univ Technol, Sch Chem & Chem Engn, Guangzhou 510640, Peoples R ChinaUniv Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA
Feng, Haijun
;
Fichthorn, Kristen A.
论文数: 0引用数: 0
h-index: 0
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Penn State Univ, Dept Phys, University Pk, PA 16802 USAUniv Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Alimohammadi, Mozhgan
;
Fichthorn, Kristen A.
论文数: 0引用数: 0
h-index: 0
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Penn State Univ, Dept Phys, University Pk, PA 16802 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Alimohammadi, Mozhgan
;
Fichthorn, Kristen A.
论文数: 0引用数: 0
h-index: 0
机构:
Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
Penn State Univ, Dept Phys, University Pk, PA 16802 USAPenn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
机构:
Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USAUniv Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA