An empirical many-body potential energy function constructed from pair-interactions

Erkoç, Şaki̇r

doi:10.1007/bf01437156

Cited by 32 publications

(26 citation statements)

References 15 publications

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“…It is possible to compute the total interaction energy of a N-particle system from the sum of suitable effective-pair interactions. 25,41,47 The effective-pair PEF used here is 40,47 (1) with the parameters 25 A 1 = 110.766008, A 2 = 46.1649783, 1 = 2.09045946, 2 = 1.49853083, 1 = 0.394142248, 2 = 0.20722507, D 21 = 0.436092895, and D 22 = 0.245082238 for copper. In these parameters, the energy is in eV and the distance is in Å. Erkoç has reviewed various potentials used in atomistic simulations.…”

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“…These studies were based on the PEF proposed by the Erkoç. 40,47 It has been shown, by using MD and energy minimization techniques, that copper clusters prefer to form three-dimensional compact structures and the five-fold symmetry appears on the spherical clusters. Particularly, all structural and energetic results show that the Cu 26 cluster has relatively more stable and spherical features.…”

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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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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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“…We note two characteristics of the thermal conductance for a molecule weakly coupled to two reservoirs, as described by eq. (8). First, the dependence of thermal conductance on temperature is not simply linear, as is the case of a molecule strongly coupled to each reservoir [1][2][3].…”

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“…The interatomic distances within the chain, between the chain and slab atoms and within the slab are taken to be 3.50, 2.65 and 2.56 A, respectively. Interatomic interactions are derived from an empirical potential [8], which we take here to be a prototype model potential for an electrical insulator, The effect of discrete levels of conductor, and particularly the gap between the low-frequency transverse modes and higher-frequency longitudinal modes, is seen to be sizable at low temperature.…”

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Thermal conduction through a molecule

Buldum¹,

Leitner²,

Çiraci³

1999

Europhys. Lett.

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The quantum features of phononic thermal conduction through a molecule between two reservoirs have been studied in the weak-coupling limit. As opposed to ballistic heat transfer through a uniform bridge or atomic chain strongly coupled to reservoirs investigated earlier, thermal conductance in the present case shows a nonlinear temperature dependence that is sensitive to the mode frequencies of the molecule.

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Gold Microclusters (Aun; n = 3–13): A Molecular Dynamics Computer Simulation

El-Bayyari

2002

Springer Proceedings in Physics

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An empirical many-body potential energy function constructed from pair-interactions

Cited by 32 publications

References 15 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)

Thermal conduction through a molecule

Gold Microclusters (Aun; n = 3–13): A Molecular Dynamics Computer Simulation

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