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.

Original languageEnglish (US)
Article number023210
JournalJournal of Vacuum Science and Technology A: Vacuum, Surfaces and Films
Volume38
Issue number2
DOIs
StatePublished - Mar 1 2020

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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