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Title: Prediction of binary nanoparticle superlattices from soft potentials

Abstract

Driven by the hypothesis that a sufficiently continuous short-ranged potential is able to account for shell flexibility and phonon modes and therefore provides a more realistic description of nanoparticle interactions than a hard sphere model, we compute the solid phase diagram of particles of different radii interacting with an inverse power law potential. From a pool of 24 candidate lattices, the free energy is optimized with respect to additional internal parameters and the p-exponent, determining the short-range properties of the potential, is varied between p = 12 and p = 6. The phase diagrams contain the phases found in ongoing self-assembly experiments, including DNA programmable self-assembly and nanoparticles with capping ligands assembled by evaporation from an organic solvent. Thus, the resulting phase diagrams can be mapped quantitatively to existing experiments as a function of only two parameters: Nanoparticle radius ratio (γ) and softness asymmetry.

Authors:
 [1];  [2]
  1. Iowa State Univ., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1235588
Alternate Identifier(s):
OSTI ID: 1234147
Report Number(s):
IS-J-8896
Journal ID: ISSN 0021-9606; JCPSA6
Grant/Contract Number:  
AC02-07CH11358; BES DE-AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 1; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; free energy; DNA; nanoparticles; self assembly; Eigenvalues

Citation Formats

Horst, Nathan, and Travesset, Alex. Prediction of binary nanoparticle superlattices from soft potentials. United States: N. p., 2016. Web. doi:10.1063/1.4939238.
Horst, Nathan, & Travesset, Alex. Prediction of binary nanoparticle superlattices from soft potentials. United States. https://doi.org/10.1063/1.4939238
Horst, Nathan, and Travesset, Alex. 2016. "Prediction of binary nanoparticle superlattices from soft potentials". United States. https://doi.org/10.1063/1.4939238. https://www.osti.gov/servlets/purl/1235588.
@article{osti_1235588,
title = {Prediction of binary nanoparticle superlattices from soft potentials},
author = {Horst, Nathan and Travesset, Alex},
abstractNote = {Driven by the hypothesis that a sufficiently continuous short-ranged potential is able to account for shell flexibility and phonon modes and therefore provides a more realistic description of nanoparticle interactions than a hard sphere model, we compute the solid phase diagram of particles of different radii interacting with an inverse power law potential. From a pool of 24 candidate lattices, the free energy is optimized with respect to additional internal parameters and the p-exponent, determining the short-range properties of the potential, is varied between p = 12 and p = 6. The phase diagrams contain the phases found in ongoing self-assembly experiments, including DNA programmable self-assembly and nanoparticles with capping ligands assembled by evaporation from an organic solvent. Thus, the resulting phase diagrams can be mapped quantitatively to existing experiments as a function of only two parameters: Nanoparticle radius ratio (γ) and softness asymmetry.},
doi = {10.1063/1.4939238},
url = {https://www.osti.gov/biblio/1235588}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 1,
volume = 144,
place = {United States},
year = {Thu Jan 07 00:00:00 EST 2016},
month = {Thu Jan 07 00:00:00 EST 2016}
}

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Cited by: 34 works
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Works referenced in this record:

Crystal Structures of Molecular Gold Nanocrystal Arrays
journal, May 1999


Structural diversity in binary nanoparticle superlattices
journal, January 2006


Phase diagram of power law and Lennard-Jones systems: Crystal phases
journal, October 2014


Efficient Method for Predicting Crystal Structures at Finite Temperature: Variable Box Shape Simulations
journal, October 2009


A mechanistic view of binary colloidal superlattice formation using DNA-directed interactions
journal, January 2011


Understanding interactions between capped nanocrystals: Three-body and chain packing effects
journal, September 2009


Dimensionality and Design of Isotropic Interactions that Stabilize Honeycomb, Square, Simple Cubic, and Diamond Lattices
journal, September 2014


Modeling the Crystallization of Spherical Nucleic Acid Nanoparticle Conjugates with Molecular Dynamics Simulations
journal, April 2012


Soft‐Sphere Equation of State
journal, May 1970


DNA-guided crystallization of colloidal nanoparticles
journal, January 2008


Morphological Diversity of DNA-Colloidal Self-Assembly
journal, September 2002


Stoichiometric control of DNA-grafted colloid self-assembly
journal, April 2015


Effective interactions between soft-repulsive colloids: Experiments, theory, and simulations
journal, March 2014


Materials design by DNA programmed self-assembly
journal, December 2011


Structural Characterization of Self-Assembled Multifunctional Binary Nanoparticle Superlattices
journal, March 2006


Prediction of binary hard-sphere crystal structures
journal, April 2009


Densest binary sphere packings
journal, February 2012


On the Phase Behavior of Binary Mixtures of Nanoparticles
journal, January 2013


DNA-mediated nanoparticle crystallization into Wulff polyhedra
journal, November 2013


Superlattice formation in mixtures of hard-sphere colloids
journal, July 2000


Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation
journal, October 2010


Polymorphism in AB 13 Nanoparticle Superlattices:  An Example of Semiconductor−Metal Metamaterials
journal, June 2005


Coarse-grained model for gold nanocrystals with an organic capping layer
journal, December 2007


Entropy-driven formation of a superlattice in a hard-sphere binary mixture
journal, September 1993


Interactions between microgel particles
journal, January 2009


Thermodynamic Properties of the Fluid and Solid Phases for Inverse Power Potentials
journal, August 1971


Nanoparticle Superlattice Engineering with DNA
journal, October 2011


Driving diffusionless transformations in colloidal crystals using DNA handshaking
journal, January 2012


Many-Body Effects in Nanocrystal Superlattices: Departure from Sphere Packing Explains Stability of Binary Phases
journal, March 2015


Designing DNA-grafted particles that self-assemble into desired crystalline structures using the genetic algorithm
journal, October 2013


Dynamics and Statics of DNA-Programmable Nanoparticle Self-Assembly and Crystallization
journal, May 2011


DNA-programmable nanoparticle crystallization
journal, January 2008


Matplotlib: A 2D Graphics Environment
journal, January 2007


Molecular Simulations of Interacting Nanocrystals
journal, September 2008


Close-packed structures of spheres of two different sizes II. The packing densities of likely arrangements
journal, December 1980


Binary nanoparticle superlattices of soft-particle systems
journal, July 2015


Prospects of Colloidal Nanocrystals for Electronic and Optoelectronic Applications
journal, January 2010


The Densest Packing of AB Binary Hard-Sphere Homogeneous Compounds across all Size Ratios
journal, September 2008


Inverse design of simple pairwise interactions with low-coordinated 3D lattice ground states
journal, January 2013


Quantitative Prediction of the Phase Diagram of DNA-Functionalized Nanosized Colloids
journal, June 2012


The NumPy Array: A Structure for Efficient Numerical Computation
journal, March 2011


Self-Assembling DNA Dendrimers:  A Numerical Study
journal, May 2007


Statistical Mechanics of Phase Diagrams. I. Inverse Power Potentials and the Close‐Packed to Body‐Centered Cubic Transition
journal, March 1972


Polymorphism in Self-Assembled AB 6 Binary Nanocrystal Superlattices
journal, March 2011


Works referencing / citing this record:

Capping Ligand Vortices as “Atomic Orbitals” in Nanocrystal Self-Assembly
journal, September 2017


Nanoparticle Superlattices as Quasi-Frank-Kasper Phases
journal, September 2017


Assembly by solvent evaporation: equilibrium structures and relaxation times
journal, January 2019


Potential of mean force for two nanocrystals: Core geometry and size, hydrocarbon unsaturation, and universality with respect to the force field
journal, July 2018


Crystal engineering with DNA
journal, February 2019