Cluster Growing Process and a Sequence of Magic Numbers

Solov’yov, Ilia A.; Solov’yov, Andrey V.; Greiner, Walter; Koshelev, A. S.; Shutovich, Andrey

doi:10.1103/physrevlett.90.053401

Cited by 83 publications

(70 citation statements)

References 3 publications

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“…These techniques have been particularly useful in the study of finite systems and cluster growing in the phase transitions of atomic systems, including Lennard-Jones models ͑see Ref. 30 and references therein͒, and homopolymers. 31,32 As in the formation of liquid crystalline phases, it is apparent from the beginning that molecular flexibility plays a crucial role in the stabilization of the solid phase.…”

Section: Introductionmentioning

confidence: 99%

Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: Comparison with flexible models

Galindo

Vega

Sanz

et al. 2004

The Journal of Chemical Physics

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The global phase behavior ͑i.e., vapor-liquid and fluid-solid equilibria͒ of rigid linear Lennard-Jones ͑LJ͒ chain molecules is studied. The phase diagrams for three-center and five-center rigid model molecules are obtained by computer simulation. The segment-segment bond lengths are Lϭ, so that models of tangent monomers are considered in this study. The vapor-liquid equilibrium conditions are obtained using the Gibbs ensemble Monte Carlo method and by performing isobaric-isothermal NPT calculations at zero pressure. The phase envelopes and critical conditions are compared with those of flexible LJ molecules of tangent segments. An increase in the critical temperature of linear rigid chains with respect to their flexible counterparts is observed. In the limit of infinitely long chains the critical temperature of linear rigid LJ chains of tangent segments seems to be higher than that of flexible LJ chains. The solid-fluid equilibrium is obtained by Gibbs-Duhem integration, and by performing NPT simulations at zero pressure. A stabilization of the solid phase, an increase in the triple-point temperature, and a widening of the transition region are observed for linear rigid chains when compared to flexible chains with the same number of segments. The triple-point temperature of linear rigid LJ chains increases dramatically with chain length. The results of this work suggest that the fluid-vapor transition could be metastable with respect to the fluid-solid transition for chains with more than six LJ monomer units.

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Section: Introductionmentioning

confidence: 99%

Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: Comparison with flexible models

Galindo

Vega

Sanz

et al. 2004

The Journal of Chemical Physics

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“…Many experimental works were carried out by using physical or chemical methods, such as ionic spray, thermal evaporation, chemical action deposition, and so on, to obtain some nice particles or clusters consisted of dozens to hundreds of atoms in special configurations ( Echt et al, 1981;Knight et al, 1984;Harris et al, 1984;Schriver et al, 1990;Robles et al, 2002;Magudoapathy et al, 2001;Spiridis et al, 2001;Liu X H et al, 1998;Yamamoto et al, 2001;Bruhl R et al, 2004;Alexander & Moshe, 2001) . The theoretical works were mainly carried out on diversified individual clusters configured by accumulating atoms according to some fixed pattern (Liu C. S. et al, 2001;Solov'yov et al, 2003;Doye & Meyer, 2005;Li H. & Pederiva, 2003;Ikeshoji et al, 1996;Wang L et al, 2002;Haberland et al, 2005;Joshi et al, 2006;Noya et al, 2007;Cabarcos et al, 1999;Orlando & James, 1999;Alfe, 2003). However, it is interesting that the similar clusters or aggregations have been found in some liquid metals during rapid solidification processes in our MD simulations ( Liu R. S. et al, 1992a( Liu R. S. et al, , 1992b( Liu R. S. et al, , 1995( Liu R. S. et al, , 2005a( Liu R. S. et al, , 2005b( Liu R. S. et al, , 2007a( Liu R. S. et al, , 2007b( Liu R. S. et al, , 2007cDong K. J. et al, 2003;Liu F. X. et al, 2009;Hou Z. Y. et al, 2009Hou Z. Y. et al, , 2010a…”

Section: Introductionmentioning

confidence: 88%

Formation and Evolution Characteristics of Nano-Clusters (For Large-Scale Systems of 106 Liquid Metal Atoms)

Rang-Su¹,

Liu²,

Tian³

et al. 2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

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“…The cluster geometries have been determined with the use of the cluster fusion algorithm [65] which belongs to the class of genetic global optimization methods. This method has been successfully used in order to find the optimized geometries of various types of metal clusters [66][67][68].…”

Section: Computational Detailsmentioning

confidence: 99%

Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study

2011

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It is demonstrated that the support effects play a crucial role in the gold nanocatalysis. Two types of support are considered-the "inert" support of hexagonal boron nitride (h-BN) with the N and B vacancy defects and the "active" support of rutile TiO 2 (110). It is demonstrated that Au and Au 2 can be trapped effectively by the vacancy defects in h-BN. In that case, the strong adsorption on the surface defects is accompanied by the charge transfer to/from the adsorbate. The excess of the positive or negative charge on the supported gold clusters can considerably promote their catalytic activity. Therefore gold clusters supported on the defected h-BN surface can not be considered as pseudo-free clusters. We also demonstrate that the rutile TiO 2 (110) support energetically promotes H 2 dissociation on gold clusters. We show that the formation of the OH group near the supported gold cluster is an important condition for H 2 dissociation. We demonstrate that the active sites towards H 2 dissociation on the supported Au n are located at corners and edges of the gold cluster in the vicinity of the low coordinated oxygen atoms on TiO 2 (110). Thus catalytic activity of a gold nanoparticle supported on the rutile TiO 2 (110) surface is proportional to the length of the perimeter interface between the nanoparticle and the support.

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Cluster Growing Process and a Sequence of Magic Numbers

Cited by 83 publications

References 3 publications

Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: Comparison with flexible models

Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: Comparison with flexible models

Formation and Evolution Characteristics of Nano-Clusters (For Large-Scale Systems of 106 Liquid Metal Atoms)

Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study

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