Uniform Ag Nanocubes Prepared by AgCl Particle–Mediated Heterogeneous Nucleation and Disassembly and Their Mechanism Study by DFT Calculation

Abstract

Uniform Ag nanocubes are reproducibly synthesized by a AgCl particle‐mediated heterogeneous nucleation and disassembly process in polyol chemistry. By introducing N,N‐dimethylformamide (DMF) in a conventional polyol method with HCl etchant, Ag nanocrystals (NCs) begin to be nucleated on the surface of AgCl‐precipitated particles due to the promoted reduction reaction by DMF. The nucleated Ag NCs on the AgCl particles are grown to Ag nanocubes in shape by consuming Ag sources from the AgCl mother particles. Eventually the grown Ag nanocubes are disassembled from the mother AgCl particles because the AgCl particles are fully digested by the growing Ag nanocubes. Density functional theory calculation confirms that the Ag atoms can be favorably deposited on the (100) facet of AgCl particles and the Ag nuclei on the AgCl particles tend to reveal (100) facet.

Bromine Precursor Mediated Synthesis of Shape Controlled Cesium Bromide Nanoplatelets and Their Mechanism Study by DFT Calculation

“…The surface free energy (γ­( T )) can be calculated as where γ 0 is the surface energy at the ground state (0 K), A is the surface area, and G slab ( T ) and G bulk ( T ) are the Gibbs free energy of the slab system and bulk system, respectively. The slab contains N formula units of the bulk unit.…”