Nucleation of decahedral Ag nanocrystals

Abstract

Via MD simulation, we show that the transition barrier between icosahedral (Ih) and decahedral (Dh) silver clusters increases strongly with cluster size and thus effectively prohibits thermally induced transformation. It is further shown that coalescence of preformed Ih clusters may indeed serve as an effective path for the nucleation of Dh-like multiply twinned nanoparticles.

The effect of size and composition on structural transitions in monometallic nanoparticles

“…Martensitic transitions towards the Ih can not be sampled in 309 and 561 atoms nanoparticles via itMD, apart for Ni 309 , Cu 309 and Cu 561 , in agreement with what observed in previous studies employing similar heating rates [17,18]. Dh reorganizes into a structure presenting defects and re-entrances formed by adatom hopping and exchanges from edges and corner to facets.…”

“…a e-mail: kevin.rossi@kcl.ac.uk that Dh → Ih and Co → Ih transitions paths take place in monometallic clusters up to 147 atoms via the DSD [14][15][16][17][18][19][20]. They can be hindered in nanoalloys with unfavourable chemical ordering or large mismatch [21,22], and in the case of supported clusters [23].…”

Melting of large Pt@MgO(1 0 0) icosahedra

“…In the last couple of years, many studies focused on solid-solid structural transitions in the gas phase. [22,23,12]. They proved that the transition to/from the icosahedral (Ih), decahedral (Dh) and cubooctahedral (Co) basins can take place throughout a diamond-square mechanism, without the formation of any amorphous states.…”

Morphology transition mechanism from icosahedral to decahedral phase during growth of Cu nanoclusters

“…However, Mackay first described the diamondsquare mechanism of the direct geometrical transition from a cuboctahedron into an icosahedron [29]. This mechanism was later found in different systems [12,15,19,30]. However, the transition was only studied in perfect structures and the influence of the disorder on its mechanism was not considered.…”

“…They claimed that the transition from icosahedral (Ih) to decahedral (Dh) morphology goes through a melting of the cluster and a formation of the new morphology from the melted cluster. Lan et al [19] proposed a qualitatively different mechanism for the transformation from Dh to Ih, where morphology goes through a solid-solid transition without the formation of an amorphous phase. On the other hand, it is known that the smaller the cluster size the more favorable the Ih phase should be.…”