Size evolution of structures and energetics of iron clusters (Fen, n≤36): Molecular dynamics studies using a Lennard–Jones type potential

Böyükata, Mustafa; Borges, E.; Braga, J. P.; Belchior, Jadson C.

doi:10.1016/j.jallcom.2005.06.008

Cited by 23 publications

(18 citation statements)

References 41 publications

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“…6 Increasing the number of atoms on the surface of the cluster leads to some structural distortions of the basic building elements. This behavior was also verified in the previous studies of gold 46 and iron 49 clusters. As cluster size increases further, it becomes increasingly difficult to visualize the growth pattern.…”

Section: Resultssupporting

confidence: 88%

“…In particular, a possible geometrical packing phenomenon was studied for Cu 2 -Cu 45 sizes. In order to predict their structural and energetic properties, rearrangement collision processes 6,15,24,48,49 have been applied in the fusion regime. Similar growing up procedure has also been applied for silver clusters.…”

Section: -10mentioning

confidence: 99%

“…This procedure is repeated for randomly selected orientations of five initial configurations. As in our previous work 46,49 this methodology was applied to investigate the structures and the possible growing mechanism. …”

mentioning

confidence: 99%

“…The peaks observed in Figure 3c correspond to the most stable structures (magic clusters) and the minima show the least stable sizes. Although it is known that the theoretical results of cluster stabilities are determined by the 2 E, this term has been assigned in the literature 14,15,19,39,46,49,67 as equivalent to the term of magic clusters as also indicated, for example, in references 6 and 40. In the actual work the same term is therefore used but one should remember that the correct is the second difference of the cohesive energy.…”

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confidence: 99%

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Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Böyükata¹,

Belchior²

2008

J. Braz. Chem. Soc.

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Simulações usando a dinâmica molecular foram efetuadas, considerando-se um potencial empírico para investigar geometrias, padrões de crescimentos, estabilidades de estruturas e energias para clusters de Cu n (n = 2-45). Os clusters estáveis otimizados foram calculados pelo rearranjo via processo de colisão. O presente procedimento apresenta-se como uma alternativa eficiente para a identificação do crescimento de clusters e como uma técnica de otimização. Foi verificado que os clusters de cobre preferem formar estruturas compactas tridimensionais em determinadas configurações enquanto os sistemas de tamanho médio apresentam simetria esférica. Além disso, também foram observadas correlações entre os arranjos atômicos e os números mágicos dos clusters. Particularmente, verificou-se que Cu 26 tem uma estabilidade equivalente ao sistema Cu 13 . Molecular dynamics simulations, via an empirical potential, have been performed in order to investigate geometries, growing patterns, structural stabilities, energetics, and magic sizes of copper clusters, Cu n (n = 2-45). Possible optimal stable structures of the clusters have been generated through following rearrangement collision of the system in fusion regime. This process serves as an efficient alternative to the growing path identification and the optimization techniques. It has been found that copper clusters prefer to form three-dimensional compact structures in the determined configurations and the appearances of medium sizes are five fold symmetry on the spherical clusters. Moreover, relevant relations between atomic arrangements in the clusters and the magic sizes have been observed. Cu 26 may be accepted as another putative magic size like Cu 13 .Keywords: copper, cluster, potential energy function, molecular dynamics IntroductionClusters are quite different from solid-state materials. They are aggregates of nanoscale size, with an intermediate state of matter between molecules and bulk. They also exhibit a range of unusual physical and chemical properties, such as structural, electronic, and thermodynamic. Metallic clusters have been the subjects of intense research. Due to their broad applications toward biology, catalysis, and nanotechnology, research on clusters has shown considerable development in both experimental and theoretical investigations. [1][2][3][4][5][6] Understanding the intricate connection between the atomic and electronic structures can represent an important preliminary step toward the possible use of metal nanoclusters in future nanotechnological applications. [1][2][3][4][5][6] In this respect, the changes of cluster properties as a function of size, such as evolution from small to large clusters, is one of the most interesting issues. 6 Systematic structural studies represent the starting point for understanding other general cluster properties. Hence, enormous efforts are devoted to determine the lowest energy structures of transition metal (TM) clusters. 5-10Unfortunately, determination of equilibrium structures, and of atomic arrangemen...

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Section: Resultssupporting

confidence: 88%

Section: -10mentioning

confidence: 99%

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confidence: 99%

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confidence: 99%

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Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Böyükata¹,

Belchior²

2008

J. Braz. Chem. Soc.

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“…Molecular dynamics simulations have been used to study many phenomena associated with nanoparticles. Of particular interests are the geometric structure and energetics of nanoparticles of Au (Erkoc 2000;Shintani et al 2004;Chui et al 2007;Pu et al 2010), Ag (ElBayyari 1998;Monteil et al 2010), Al (Yao et al 2004), Fe (Boyukata et al 2005), Pb (Hendy & Hall 2001), U (Erkoc et al 1999) and of alloys such as NaMg (Dhavale et al 1999), Pt-Ni/Co (Favry et al 2011), Pt-Au (Mahboobi et al 2009), Zn-Cd (Amirouche & Erkoc 2003), CuNi/Pd (Kosilov et al 2008), Co-Sb as well as the behavior of nanoparticles during the melting or freezing process such as Au (Wang et al 2005;Bas et al 2006;Yildirim et al 2007;Lin et al 2010;Shibuta & Suzuki 2010), Na ), Cu Zhang et al 2009), Al (Zhang et al 2006), Fe (Ding et al 2004;Shibuta & Suzuki 2008), Ni (Wen et al 2004;Lyalin et al 2009;Shibuta & Suzuki 2010), Pd (Miao et al 2005), Sn (Chuang et al 2004;Krishnamurty et al 2006), Na-alloys (Aguado & Lopez 2005), Pt-alloys (Sankaranarayanan et al 2005;Yang et al 2009;Shi et al 2011), Au-alloys Yang et al 2009;Gonzalez et al 2011;Shi et al 2011) and Ag-alloys (Kuntova et al 2008;…”

Section: Introductionmentioning

confidence: 99%

Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles

Wang¹,

Hudson²

2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

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Comparative analysis of Ar_nCl₂ (2 ≤ n ≤ 30) clusters taking into account molecular relaxation effects

Ferreira

Borges

Braga

et al. 2006

Int J of Quantum Chemistry

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ABSTRACT:Cluster structures are discussed in a nonrigid analysis, using a modified minima search method based on stochastic processes and classical dynamics simulations. The relaxation process is taken into account considering the internal motion of the Cl 2 molecule. Cluster structures are compared with previous works in which the Cl 2 molecule is assumed to be rigid. The interactions are modeled using pair potentials: the Aziz and Lennard-Jones potentials for the Ar-Ar interaction, a Morse potential for the Cl-Cl interaction, and a fully spherical/anisotropic Morse-Spline-van der Waals (MSV) potential for the Ar-Cl interaction. As expected, all calculated energies are lower than those obtained in a rigid approximation; one reason may be attributed to the nonrigid contributions of the internal motion of the Cl 2 molecule. Finally, the growing processes in molecular clusters are discussed, and it is pointed out that the growing mechanism can be affected due to the nonrigid initial conditions of smaller clusters such as Ar n Cl 2 (n Յ 4 or 5), which are seeds for higher-order clusters.

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Size evolution of structures and energetics of iron clusters (Fen, n≤36): Molecular dynamics studies using a Lennard–Jones type potential

Cited by 23 publications

References 41 publications

Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles

Comparative analysis of Ar_nCl₂ (2 ≤ n ≤ 30) clusters taking into account molecular relaxation effects

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Size evolution of structures and energetics of iron clusters (Fen, n≤36): Molecular dynamics studies using a Lennard–Jones type potential

Cited by 23 publications

References 41 publications

Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles

Comparative analysis of ArnCl2 (2 ≤ n ≤ 30) clusters taking into account molecular relaxation effects

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Comparative analysis of Ar_nCl₂ (2 ≤ n ≤ 30) clusters taking into account molecular relaxation effects