Growth mechanisms from tetrahedral seeds to multiply twinned Au nanoparticles revealed by atomistic simulations

Abstract

Atomic level simulations supported by density-functional theory calculations identify the key mechanisms of the twinning process in gold tetrahedral nanoparticles, which is shown to originate from the growth kinetics of the pure, ligand-free metal.

Growth pathways of exotic Cu@Au core@shell structures: the key role of misfit strain

“…In these simulation series, the majority of NPs transform from decahedra to icosahedra during growth. This transformation is indeed naturally expected in the growth from decahedra as it was already observed in the growth of pure Ag and Au NPs 33,35 .…”

“…With regard to the transformation into icosahedra, we note that Cu@Au icosahedra are generally more favourable than Cu@Au fcc structures for the sizes and compositions considered here. 25,30 For type II simulations, growth often proceeds within the same motif of the seed, thus resembling the growth sequences obtained for pure metals or for bimetallic systems with a small lattice mismatch 26,29,33,34 (see the final structures reported in the ESI †). However, at the highest temperature (500 K), the more energetically favourable icosahedral structures are often grown from both TO and Dh seeds.…”

Machine Learning Assisted Clustering of Nanoparticle Structures

“…However, due to all the difficulties that arise from either experimental preparation, observation and theoretical modeling, there are still plenty of mysteries to solve. In this scenario, computer simulations established a promising bridge between theories and experiments, by showing an incredible capability of solving some of those problems otherwise too hard to tackle . With resources nowadays, for example, some properties of a nanoparticle composed of some hundreds of atoms can be studied ab initio by means of Density Functional Theory (DFT) in a reasonable amount of time.…”

“…In this scenario, computer simulations established a promising bridge between theories and experiments, by showing an incredible capability of solving some of those problems otherwise too hard to tackle. 6 With resources nowadays, for example, some properties of a nanoparticle composed of some hundreds of atoms can be studied ab initio by means of Density Functional Theory (DFT) in a reasonable amount of time. Larger sizes and time scales can be studied by simplified atomistic approaches, which do not take into account explicitly the electrons of a system, thus resulting in much faster calculations.…”

Spiers Memorial Lecture: Nanoalloys of multiple components; the road to advance the field and experimental and theoretical challenges

“…[4][5][6][7] Important theoretical advances were made to understand monometallic nanoparticles. [8][9][10][11][12][13][14] In the last few decades researchers developed interest in bi-and multi-metallic alloys. In the eld of catalysis there is a well established use of bimetallic alloys.…”