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 language||English (US)|
|Journal||Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films|
|State||Published - Mar 1 2020|
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films