Structure and energetics of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">Cu</mml:mi><mml:mi>N</mml:mi></mml:msub></mml:math>clusters with<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mo>⩽</mml:mo><mml:mi>N</mml:mi><mml:mo>⩽</mml:mo><mml:mn>150</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>: An embedded-atom-method study

Grigoryan, Valeri G.; Alamanova, Denitsa; Springborg, Michael

doi:10.1103/physrevb.73.115415

Cited by 95 publications

(76 citation statements)

References 58 publications

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“…Gold cluster anions are unexpectedly planar up to 12 constituent atoms, [3] which is explained by the contraction of the 6s orbitals due to the relativistic effects. However, symmetric cage and tube structures also have been predicted, [1,4] and hollow cage structures for Au 16 À , Au 17 À , and Au 18 À , have been identified experimentally. [5] These are called golden fullerenes in analogy with the corresponding carbon compounds.…”

Section: Introductionmentioning

confidence: 89%

“…During the last decades the study of transition-metal clusters has become an interesting research topic, because of their beautiful structures (for example, the recently found tetrahedron-shaped Au 20 , [1] or the Cu 16 Sc + [2] truncated tetrahedron), rich structural and electronic features, and possible applications as catalysts or as building blocks in nanodevices and also precursors of bulk materials. Moreover it has become evident that many properties of metal clusters (stability, ionization energy, electron affinity, excitation energies), and hence their chemical behavior, show great size dependence.…”

Section: Introductionmentioning

confidence: 99%

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Growth Mechanism and Chemical Bonding in Scandium‐Doped Copper Clusters: Experimental and Theoretical Study in Concert

Höltzl

Veldeman

Haeck

et al. 2009

Chemistry A European J

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Size matters! The electronic structure and size-dependent stability of neutral and cationic scandium-doped copper clusters have been investigated by mass spectrometric studies (for the cations) and also quantum chemical computations. The proposed reaction paths ultimately lead to the most stable Frank-Kasper-shaped Cu(16)Sc(+) cluster (shown here), which could be the germ of a new crystallization process.Electronic structure and size-dependent stability of scandium-doped copper cluster cations, Cu(n)Sc(+), were investigated by using a dual-target dual-laser vaporization production scheme followed by mass spectrometric studies and also quantum chemical computations in the density functional theory framework. The neutral species also were studied by using computational methods. Enhanced abundances and dissociation energies were measured in the case of Cu(n)Sc(+) for n=4, 6, 8, 10 and 16, the last of these identified as being extraordinary stable. Neutral clusters are stable with n=5, 7, 9 and 15, which are isoelectronic with respect to the number of the valence s electrons with the stable cationic clusters; hence a simple electron count determines cluster properties to a great extent. The Cu(17)Sc cluster was found to be a superatomic molecule, containing Cu(16)Sc(+) and Cu(-) units; however, the charge separation is not as pronounced as in the case of CuLi. Cu(15)Sc was found to be a stable cluster with a large dissociation energy and a closed electronic structure; hence this can be regarded as a superatom, analogous to the noble gases. The main factors determining the growth patterns of these clusters are the central position of the scandium atom and the successive filling of the shell orbitals. For smaller clusters, the reaction paths appear to diverge yielding various products; however all paths ultimately lead to the most stable Frank-Kasper shaped Cu(16)Sc cluster, which in turn can be the germ of the crystallization process.

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Section: Introductionmentioning

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Growth Mechanism and Chemical Bonding in Scandium‐Doped Copper Clusters: Experimental and Theoretical Study in Concert

Höltzl

Veldeman

Haeck

et al. 2009

Chemistry A European J

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“…There exist various experimental works for free copper clusters [26][27][28][29] 39 used embedded-atom method to obtain a detailed description of copper clusters. Erkoç 44 has investigated the effect of radiation damage on copper clusters by performing MD simulation using empirical PEF.…”

Section: Introductionmentioning

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%

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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“…Entretanto, Grigoryan (2006), em um estudo realizado por meio de potenciais empíricos mostrou que o Cu 13 apresenta estrutura icosaédrica, ou seja, neste estudo nota-se a presença de mecanismos geométricos na estabilização estrutural em virtude dos potenciais empíricos não apresentarem de forma explicita a dependência dos elétrons. Portanto, existe uma competição entre mecanismos eletrônicos e geométricos de estabilização com forte dependência em relação ao tamanho do cluster e do elemento químico, ou seja, a interação entre os átomos constituintes.…”

Section: Revisão Da Literaturaunclassified

Estudo das propriedades energéticas e estruturais dos sistemas ZrCu, ZrAl, CuAl e ZrCuAl por meio de simulação computacional

Souza¹

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Structure and energetics ofCuNclusters with(2⩽N⩽150): An embedded-atom-method study

Cited by 95 publications

References 58 publications

Growth Mechanism and Chemical Bonding in Scandium‐Doped Copper Clusters: Experimental and Theoretical Study in Concert

Growth Mechanism and Chemical Bonding in Scandium‐Doped Copper Clusters: Experimental and Theoretical Study in Concert

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

Estudo das propriedades energéticas e estruturais dos sistemas ZrCu, ZrAl, CuAl e ZrCuAl por meio de simulação computacional

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