Surface science of shape-selective metal nanocrystal synthesis from first-principles: Growth of Cu nanowires and nanocubes

Fichthorn, Kristen A.; Chen, Zihao

doi:10.1116/1.5141995

Title: Surface science of shape-selective metal nanocrystal synthesis from first-principles: Growth of Cu nanowires and nanocubes

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Abstract

The authors present results from first-principles density functional theory aimed at understanding the aqueous solution-phase growth of fivefold twinned copper nanowires and single-crystal nanocubes capped by hexadecylamine (HDA). The role of solution-phase chloride, present in the Cu salt or as an additive, is emphasized. Using ab initio thermodynamics, the authors delineate the range of solution-phase conditions, characterized by the chemical potentials of chloride and HDA, under which Cu nanowires and nanocubes can be grown. The authors discuss the likelihood of thermodynamic and/or kinetic nanostructures for various solution-phase concentrations. Their results are in good agreement with experiments and indicate that methods and insights developed for surface science in gas-phase or vacuum conditions can yield much insight into liquid-phase systems.

Authors:

^[1]; Chen, Zihao ^[1]

Pennsylvania State Univ., University Park, PA (United States)

Publication Date:: 2020-02-20

Research Org.:: Pennsylvania State Univ., University Park, PA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF)

OSTI Identifier:: 1602190

Alternate Identifier(s):: OSTI ID: 1600856

Grant/Contract Number:: FG02-07ER46414; DGE-1449785

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Vacuum Science and Technology A

Additional Journal Information:: Journal Volume: 38; Journal Issue: 2; Journal ID: ISSN 0734-2101

Publisher:: American Vacuum Society / AIP

Country of Publication:: United States

Language:: English

Subject:: 77 NANOSCIENCE AND NANOTECHNOLOGY; 36 MATERIALS SCIENCE; Density functional theory; Nanowires; Nanocrystals; Surface science

Citation Formats


                    Fichthorn, Kristen A., and Chen, Zihao. Surface science of shape-selective metal nanocrystal synthesis from first-principles: Growth of Cu nanowires and nanocubes.  United States: N. p., 2020. 
Web.  doi:10.1116/1.5141995.

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                    Fichthorn, Kristen A., & Chen, Zihao. Surface science of shape-selective metal nanocrystal synthesis from first-principles: Growth of Cu nanowires and nanocubes.  United States.  https://doi.org/10.1116/1.5141995

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                    Fichthorn, Kristen A., and Chen, Zihao. Thu .  
"Surface science of shape-selective metal nanocrystal synthesis from first-principles: Growth of Cu nanowires and nanocubes".  United States.  https://doi.org/10.1116/1.5141995.  https://www.osti.gov/servlets/purl/1602190.

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@article{osti_1602190,

  title        = {Surface science of shape-selective metal nanocrystal synthesis from first-principles: Growth of Cu nanowires and nanocubes},

  author       = {Fichthorn, Kristen A. and Chen, Zihao},

  abstractNote = {The authors present results from first-principles density functional theory aimed at understanding the aqueous solution-phase growth of fivefold twinned copper nanowires and single-crystal nanocubes capped by hexadecylamine (HDA). The role of solution-phase chloride, present in the Cu salt or as an additive, is emphasized. Using ab initio thermodynamics, the authors delineate the range of solution-phase conditions, characterized by the chemical potentials of chloride and HDA, under which Cu nanowires and nanocubes can be grown. The authors discuss the likelihood of thermodynamic and/or kinetic nanostructures for various solution-phase concentrations. Their results are in good agreement with experiments and indicate that methods and insights developed for surface science in gas-phase or vacuum conditions can yield much insight into liquid-phase systems.},

  doi          = {10.1116/1.5141995},

  journal      = {Journal of Vacuum Science and Technology A},

  number       = 2,

  volume       = 38,

  place        = {United States},

  year         = {2020},

  month        = {2}

}

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