Solution-Phase Growth of Cu Nanowires with Aspect Ratios Greater Than 1000: Multiscale Theory
Abstract
Penta-twinned metal nanowires are finding widespread application in existing and emerging technologies. However, little is known about their growth mechanisms. Here, we probe the origins of chloride- and alkylamine-mediated, solution-phase growth of penta-twinned Cu nanowires from first principles using multi-scale theory. Using quantum density functional theory (DFT) calculations, we characterize the binding and surface diffusion of Cu atoms on chlorine-covered Cu(100) and Cu(111) surfaces. We find stronger binding and slower diffusion of Cu atoms on chlorinated Cu(111) than on chlorinated Cu(100) – a reversal of the trend for bare Cu surfaces. We also probe inter-facet diffusion and find this proceeds faster from Cu(100) to Cu(111) than the reverse. Using the DFT rates for hopping between individual sites at Ångstrom scales, we calculate coarse-grained, inter-facet rates for nanowires of various lengths – up to hundreds of μm – and diameters in the 10-nm range. We predict nanowires with aspect ratios around 100 based on surface diffusion, alone. We also account for the influence of a self-assembled alkylamine layer that covers most of the {100} facets, but is absent or thin and disordered on the {111} facets and in an “end zone” near the {100}-{111} boundary. With an end zone, we predictmore »
- Publication Date:
- Research Org.:
- Pennsylvania State Univ., University Park, PA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1840516
- Grant/Contract Number:
- FG02-07ER46414; DGE-1449785; OAC-1835607; ACI-1548562
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Nano
- Additional Journal Information:
- Journal Volume: 15; Journal Issue: 11; Journal ID: ISSN 1936-0851
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY; nanowire; Cu nanocrystal; density-functional theory; surface diffusion; Markov chains; crystal growth
Citation Formats
Kim, Junseok, Cui, Jianming, and Fichthorn, Kristen A. Solution-Phase Growth of Cu Nanowires with Aspect Ratios Greater Than 1000: Multiscale Theory. United States: N. p., 2021.
Web. doi:10.1021/acsnano.1c07425.
Kim, Junseok, Cui, Jianming, & Fichthorn, Kristen A. Solution-Phase Growth of Cu Nanowires with Aspect Ratios Greater Than 1000: Multiscale Theory. United States. https://doi.org/10.1021/acsnano.1c07425
Kim, Junseok, Cui, Jianming, and Fichthorn, Kristen A. Fri .
"Solution-Phase Growth of Cu Nanowires with Aspect Ratios Greater Than 1000: Multiscale Theory". United States. https://doi.org/10.1021/acsnano.1c07425. https://www.osti.gov/servlets/purl/1840516.
@article{osti_1840516,
title = {Solution-Phase Growth of Cu Nanowires with Aspect Ratios Greater Than 1000: Multiscale Theory},
author = {Kim, Junseok and Cui, Jianming and Fichthorn, Kristen A.},
abstractNote = {Penta-twinned metal nanowires are finding widespread application in existing and emerging technologies. However, little is known about their growth mechanisms. Here, we probe the origins of chloride- and alkylamine-mediated, solution-phase growth of penta-twinned Cu nanowires from first principles using multi-scale theory. Using quantum density functional theory (DFT) calculations, we characterize the binding and surface diffusion of Cu atoms on chlorine-covered Cu(100) and Cu(111) surfaces. We find stronger binding and slower diffusion of Cu atoms on chlorinated Cu(111) than on chlorinated Cu(100) – a reversal of the trend for bare Cu surfaces. We also probe inter-facet diffusion and find this proceeds faster from Cu(100) to Cu(111) than the reverse. Using the DFT rates for hopping between individual sites at Ångstrom scales, we calculate coarse-grained, inter-facet rates for nanowires of various lengths – up to hundreds of μm – and diameters in the 10-nm range. We predict nanowires with aspect ratios around 100 based on surface diffusion, alone. We also account for the influence of a self-assembled alkylamine layer that covers most of the {100} facets, but is absent or thin and disordered on the {111} facets and in an “end zone” near the {100}-{111} boundary. With an end zone, we predict a wide range of nanowire aspect ratios in the experimental ranges. Our work reveals the mechanisms by which a halide – chloride – promotes the growth of high-aspect-ratio nanowires.},
doi = {10.1021/acsnano.1c07425},
journal = {ACS Nano},
number = 11,
volume = 15,
place = {United States},
year = {Fri Nov 05 00:00:00 EDT 2021},
month = {Fri Nov 05 00:00:00 EDT 2021}
}
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