Molecular dynamics study of melting properties of gold nanorods

Essajai, R.; Hassanaı̈n, N.

doi:10.1016/j.molliq.2018.04.051

Cited by 14 publications

(10 citation statements)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As expected, it is found that the calculated cohesive energies of the particles are lower than that of the bulk Au which was obtained previously [23,31]. It was also established that the cohesive energy of AuNR is very sensitive to the size.…”

Section: Resultssupporting

confidence: 82%

“…Furthermore, embedded-atom method (EAM) potential was adopted to describe the interatomic interaction that has been developed from the density functional theory (DFT) by Daw and Baskes [22]. Moreover, this potential has been successfully used by our group in a variety of computational disciplines [23][24][25][26]. The EAM potential used here was parameterized by Grochola et al [27] to describe the gold-gold interactions by adjusting its parameters with experiments and ab initio calculations.…”

Section: Computational Methodologymentioning

confidence: 99%

See 1 more Smart Citation

Study of Structural and Melting Properties of Gold Nanorods

Essajai¹

2020

Nanorods and Nanocomposites

View full text Add to dashboard Cite

MD simulations combined with the embedded-atom method have been applied to study the structural and melting properties of gold nanorods (AuNRs) of different sizes. The simulation results for the actual structure of AuNRs obtained after energy minimization processes revealed that the AuNRs with largest cohesive energies tend to be structurally more stable than those with smallest ones. Then, it was found that each actual structure of AuNR is classified as an irregular structure composed of a crystalline gold core covered by an amorphous gold shell. In addition, the results showed that the melting of the AuNR surface is an inhomogeneous, gradually occurring process. Besides, it was established that the premelting ratio is inversely correlated with the AuNR size, indicating that the premelting phenomenon is more pronounced in large NP sizes than in small ones.

show abstract

Section: Resultssupporting

confidence: 82%

Section: Computational Methodologymentioning

confidence: 99%

Study of Structural and Melting Properties of Gold Nanorods

Essajai¹

2020

Nanorods and Nanocomposites

View full text Add to dashboard Cite

show abstract

“…36 Moreover, this potential has been successfully employed by our group. 37,38 The EAM potential parameterized by G. Mendelev et al 39 to describe the iron-iron interaction is used throughout this study.…”

Section: Computational Details and Theoretical Modelmentioning

confidence: 99%

“…S i is the spin variable at atom i, which takes the values AE2, AE1, 0. It is worth noting that the surface of monatomic metallic nanoparticles is bounded by low-index facets and characterized by different geometrical arrangements of low-coordinated atoms, 37,38,[46][47][48][49] reecting the irregular nature of their structures. This makes the process of determining the number of nearest neighbor atoms for the nanoparticle surface very complicated, therefore the data extracted by MS simulations is a practical way of diverting this difficulty; particularly, CN analysis at T ¼ 0 K for each actual system is considered as an input for the MC simulations.…”

Section: Computational Details and Theoretical Modelmentioning

confidence: 99%

See 1 more Smart Citation

Shape-dependent structural and magnetic properties of Fe nanoparticles studied through simulation methods

et al. 2019

View full text Add to dashboard Cite

Studying the shape-dependent structural and magnetic properties of nanoparticles is one of the most necessary scientific challenges in order to match these nano-objects for adequate applications. In this research paper, the shape effect of iron nanoparticles (FeNPs) on structural and magnetic properties was investigated on the basis of a combination of Molecular Statics (MS) and Monte Carlo (MC) simulations.To this end, three kinds of FeNP shapes (such as spherical, planar and rod) in an equal volume have been considered. The coordination number distribution of FeNPs obtained from the data extracted by MS simulations was exploited for performing MC simulations on the familiar Ising model. The numerical findings obtained showed that the structural stability, the Curie temperature as well as the shape of the hysteresis loop are correlated with the FeNP shape.

show abstract