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Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

Cornell Affiliated Author(s)

Author

K. Mathew
R. Sundararaman
K. Letchworth-Weaver
Tomas Arias
R.G. Hennig

Abstract

Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent effects. In this work, we implement an implicit solvation model that has a firm theoretical foundation into the widely used density-functional code Vienna ab initio Software Package. The implicit solvation model follows the framework of joint density functional theory. We describe the framework, our algorithm and implementation, and benchmarks for small molecular systems. We apply the solvation model to study the surface energies of different facets of semiconducting and metallic nanocrystals and the SN2 reaction pathway. We find that solvation reduces the surface energies of the nanocrystals, especially for the semiconducting ones and increases the energy barrier of the SN2 reaction. © 2014 AIP Publishing LLC.

Date Published

Journal

Journal of Chemical Physics

Volume

140

Issue

8

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84896795660&doi=10.1063%2f1.4865107&partnerID=40&md5=9e7cebcfc653cd8b8282c2736a51242d

DOI

10.1063/1.4865107

Group (Lab)

Tomas Arias Group

Funding Source

DMR-1056587
0001086
1056587
1542776

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