Modelling gold clusters with an empirical many-body potential

Wilson, Nicholas T.; Johnston, Roy L.

doi:10.1007/s100530070053

Cited by 117 publications

(90 citation statements)

References 2 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…A major advantage of such a parameterized potential function (or force field) is its high computation efficiency, and this form of potential function has been commonly used in the study of the structures of gold clusters since the 1990s. 73,74 A disadvantage of the classical potential function is that the pre-defined parameters are inadequate to fully address electronic effects in gold clusters. The quantum mechanical methods such as density functional theory methods 11,12 yield more genuine PES and have been generally used in studying structures and properties of smallsized gold clusters since the 1970s.…”

Section: Potential Energy Surface and Global Optimization Algorithmsmentioning

confidence: 99%

Investigating the structural evolution of thiolate protected gold clusters from first-principles

2012

View full text Add to dashboard Cite

Unlike bulk materials, the physicochemical properties of nano-sized metal clusters can be strongly dependent on their atomic structure and size. Over the past two decades, major progress has been made in both the synthesis and characterization of a special class of ligated metal nanoclusters, namely, the thiolate-protected gold clusters with size less than 2 nm. Nevertheless, the determination of the precise atomic structure of thiolate-protected gold clusters is still a grand challenge to both experimentalists and theorists. The lack of atomic structures for many thiolate-protected gold clusters has hampered our in-depth understanding of their physicochemical properties and size-dependent structural evolution. Recent breakthroughs in the determination of the atomic structure of two clusters, [Au 25 (SCH 2 CH 2 Ph) 18 ] q (q ¼ À1, 0) and Au 102 (p-MBA) 44 , from X-ray crystallography have uncovered many new characteristics regarding the gold-sulfur bonding as well as the atomic packing structure in gold thiolate nanoclusters. Knowledge obtained from the atomic structures of both thiolate-protected gold clusters allows researchers to examine a more general ''inherent structure rule'' underlying this special class of ligated gold nanoclusters. That is, a highly stable thiolate-protected gold cluster can be viewed as a combination of a highly symmetric Au core and several protecting gold-thiolate ''staple motifs'', as illustrated by a general structural formula [Au]

show abstract

Section: Potential Energy Surface and Global Optimization Algorithmsmentioning

confidence: 99%

Investigating the structural evolution of thiolate protected gold clusters from first-principles

2012

View full text Add to dashboard Cite

show abstract

“…Thus, in parameter-free, electronic-structure calculations, one has to use special, relativistic potentials. With those, the smallest gold clusters are found to be planar [5,8,9,10,11,12,13], whereas their exclusion leads to three-dimensional structures [14,15].…”

Section: Introductionmentioning

confidence: 97%

“…Both the EAM [17,18,19], the Sutton-Chen [14], the Murrell-Mottram [15], and the many-body Gupta potential [20,21,22,23,24,25] (that all share the property of including electronic effects only very approximately) have all been applied in unbiased structure optimizations for gold clusters with up to 80 atoms.…”

Section: Introductionmentioning

confidence: 99%

Structural and Electronic Properties of Gold Clusters

Alamanova¹,

Dong²,

Rehman³

et al. 2005

Computing Letters

View full text Add to dashboard Cite

We study the structure and energetics of AuN clusters by means of parameterfree density-functional calculations (N ≤ 8), jellium calculations (N ≤ 60), embeddedatom calculations (N ≤ 150), and parameterized density-functional calculations (N ≤ 40) in combination with different methods for determining the structure of the lowest total energy. By comparing the results from the different approaches, effects due to geometric packing and those due to the electronic orbitals can be identified. Different descriptors that highlight the results of the analysis are presented and used.

show abstract

“…Examples have been found for model clusters interacting with longranged pair potentials, 1,2 and a wide variety of metal clusters. 3,4,5,6,7,8,9,10,11,12,13,14,15,16 For some of these examples, these disordered clusters appear at sizes between the magic numbers for the usual icosahedral, decahedral or face-centred-cubic (fcc) forms, that are typically most stable for materials that are close-packed for bulk; 10,13,14,15 i.e. the disordered structures are more stable than ordered structures with incomplete outer layers.…”

Section: Introductionmentioning

confidence: 99%

“…The example shown in Fig. 3 for Zn 13 can be considered as a polytetrahedral fragment of a 19-atom double icosahedron. It is insightful to examine, why this structure is lower in energy than the 13-atom icosahedron.…”

mentioning

confidence: 99%

Identifying structural patterns in disordered metal clusters

Doye¹

2003

Phys. Rev. B

View full text Add to dashboard Cite

Zinc and cadmium clusters interacting with a Gupta potential have previously been identified as prototypical metallic systems that exhibiting disordered cluster structures. Here, putative global minima of the potential energy have been located for these clusters for all sizes up to N ≤ 125. Although none of the usual structural forms are lowest in energy and many of the clusters have no overall order, strong structural preferences have been identified. Many of the clusters are based on distorted oblate Marks decahedra, where the distortion involves the bringing together of atoms on either side of a re-entrant groove of the Marks decahedron.

show abstract

Modelling gold clusters with an empirical many-body potential

Cited by 117 publications

References 2 publications

Investigating the structural evolution of thiolate protected gold clusters from first-principles

Investigating the structural evolution of thiolate protected gold clusters from first-principles

Structural and Electronic Properties of Gold Clusters

Identifying structural patterns in disordered metal clusters

Contact Info

Product

Resources

About