Temperature-dependent properties of 147- and 309-atom iron-gold nanoclusters

González, Rafael I.; García, Gabriela; Ramírez, Raúl Madrid; Kiwi, Miguel; Valdivia, J. A.; Rahman, Talat S.

doi:10.1103/physrevb.83.155425

Cited by 7 publications

(4 citation statements)

References 34 publications

(47 reference statements)

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“…This structural change is related to an abrupt decrease in the total energy of the system. In the EAM potential, we observed the melting point as a sharp increase of the total energy at 680 K. This value is in agreement with a previous Au 147 melting point of 640 K reported using other EAM potentials . For LJ-I, this was observed at ∼840 K, and for LJ-II, the cluster did not melt under 900 K. From this test, we conclude that the LJ-II potential is the one that ensures the Au 147 to be stable at room temperature.…”

Section: Results and Discussionsupporting

confidence: 91%

Effect of the Generation of PAMAM Dendrimers on the Stabilization of Gold Nanoparticles

Ávila-Salas

González

Ríos

et al. 2020

J. Chem. Inf. Model.

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The behavior of small and intermediate generations of poly(amidoamine) (PAMAM) dendrimers and PAMAM|gold nanocomposites was studied by computational tools and experimental techniques. Molecular dynamics simulations were used to characterize at the atomic level the stabilization mechanism of gold nanoparticles by dendrimeric platforms. Low PAMAM generations create a stabilization sphere around the nanoparticle, while upper PAMAM sizes provide stabilization sites through the internal voids. These results can help in the understanding of the stabilization process of metallic nanoparticles for the design and contribution of new nanotechnological applications.

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Section: Results and Discussionsupporting

confidence: 91%

Effect of the Generation of PAMAM Dendrimers on the Stabilization of Gold Nanoparticles

Ávila-Salas

González

Ríos

et al. 2020

J. Chem. Inf. Model.

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“…Here we provide a few representative references for other computational studies of melting temperature and the temperature and size dependences of the heat capacity for homonuclear metal nanoparticles. [86][87][88][89][90][91][92] If one considers nanoalloys, the phase diagram becomes more complicated, and issues of phase separation and ordering have been studied in, for example, Cu-Ag, 93 Pd-Au, 94 Pd-Ag, 95 Pd-Pt, 96 Fe-Au, 97 Rh-Pt, 98 Mg-Al, 99 Ag-Au, 100 and Cs-Na 101 nanoalloys; a review is available. 102…”

Section: Structures and Stability At Finite Temperaturesmentioning

confidence: 99%

Nanothermodynamics of metal nanoparticles

Truhlar

2014

Chem. Sci.

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“…If the surface energy of atom A is larger than atom B, we can expect that the A–B bimetallic cluster can form only A-core/B-shell cluster, from the surface segregation consideration. Several studies in molecular dynamics, ,, Monte Carlo, , and global optimization method − described the law. However, the growth simulations on the Pd–Ag, Cu–Ag, and Ni–Ag systems found three-shell onion-like bimetallic clusters …”

Section: Introductionmentioning

confidence: 99%

Substrate Dependence of Growth Configurations for Co–Cu Bimetallic Clusters

Yang

et al. 2012

Crystal Growth & Design

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The surface diffusion of Co atoms on the Cu clusters with decahedral, cuboctahedral, and icosahedral structures are studied using the nudged elastic band method along with an analysis embedded atom method. The calculated energy barriers show that the exchange is easier than the hopping as the Co atom diffuses from the {111} to {100} facet. The hopping mechanism is favored for the diffusion between the adjacent {111} facets as the Co adatom on the decahedron and icosahedron. On this basis, atom-by-atom growth molecular dynamics simulations are used to study the structure of the Co–Cu cluster. As Co atoms are deposited onto the Cu decahedron or cuboctahedron, we found that Co atoms only occupy {100} facets. So a Co atom belt on the surface of the Cu decahedral cluster is observed. For Co atoms on the Cu icosahedron, an anomalous core–shell structure, where the Co atoms with a larger surface energy lie on the shell and the Cu atoms with smaller surface energy occupy the core, is observed.

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Temperature-dependent properties of 147- and 309-atom iron-gold nanoclusters

Cited by 7 publications

References 34 publications

Effect of the Generation of PAMAM Dendrimers on the Stabilization of Gold Nanoparticles

Effect of the Generation of PAMAM Dendrimers on the Stabilization of Gold Nanoparticles

Nanothermodynamics of metal nanoparticles

Substrate Dependence of Growth Configurations for Co–Cu Bimetallic Clusters

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