The four most stable structures of ${\mathrm{Ni}}_{N}$ clusters with $N$ from 2 to 150 have been determined using a combination the embedded-atom method in version Daw, Baskes, and Foiles, variable metric/quasi-Newton method, our own Aufbau/Abbau method. A systematic study energetics, structure, growth, stability also larger has carried through without more or less severe assumptions on initial geometries structure optimization, symmetry, bond lengths. It is shown that cluster growth...

We use the embedded-atom method (EAM) in version of Daw, Baskes, and Foiles (DBF) to determine three most stable isomers ${\mathrm{Cu}}_{N}$ clusters with $N$ from 2 150. Randomly generated initial configurations are optimized variable metric/quasi-Newton combined our own Aufbau/Abbau algorithm for searching global minima. A detailed comparison is made up 60 atoms obtained DBF Voter-Chen (VC) versions EAM, many-body Gupta, Sutton-Chen 9-6 potentials. Although two EAM potentials have...

The structure of the global total-energy minimum for all bimetallic NimAgn nanoalloys with m + n = N 2−60 atoms has been identified theoretically by combining embedded-atom model evaluation basin-hopping algorithm optimization. All minima structures are found to be related icosahedra and polyicosahedra, except some Ni- or Ag-rich clusters 38. Through a careful analysis total energy as function (m,n), various particularly stable can identified. results show in most cases that more favored...

The putative global minimum structures of bimetallic CumAgn nanoalloys for all (m,n) with N = m + n from 2 to 60 atoms have been determined. embedded-atom method was used the description interatomic interactions in combination basin-hopping algorithm structural optimization. obtained global-minimum are mostly based on icosahedra, polyicosahedra as well 5-fold pancakes. But also truncated octahedral found some clusters 38 atoms. bond-order parameter reveals formation CucoreAgshell clusters....

We present a detailed photoemission study of the surface state dispersion in 0--10 ML thin Ag films on Au(111). The $L$-gap Shockley-type changes monotonically from one Au towards with increasing layer thickness indicating an extension wave function into solid. High resolution (PES) enables insight decreasing spin-orbit splitting Ag-covered-Au(111). data have been well reproduced by ab initio band structure calculations using WIEN2K code. dependence binding energy silver film is indicative...

The lowest-energy structures for all compositions of Ni n Cu m bimetallic clusters with N = + up to 20 atoms, 23, and 38 atoms have been determined using a genetic algorithm unbiased structure optimization in combination an embedded-atom method the calculation total energy given structure. Comparing homoatomic same size, it is shown that most stable each cluster size are composed entirely atoms. Among range 2-20, N-1 1 possess highest stability. Further, has established geometries similar...

Using four different model potentials for silver, we have calculated the structural and energetic properties of three energetically lowest isomers AgN clusters. With two versions Gupta potential, considered N up to 150, whereas clusters with 60 were studied embedded-atom potentials. The results are compared more accurate theoretical small experimental trapped ion electron diffraction data. It is found that lead related patterns, but structures differ in details. In particular, tend prefer a...

The energetics of nickel clusters (NiN, N = 2–100) is studied using the embedded-atom method combined with structure optimization through variable metric/quasi-Newton method. developed numerical program fast and enables determination equilibrium configuration unbiased by additional assumptions on start geometries, restrictions symmetry, or bond lengths. For each cluster size we examine binding energy per atom identify so-called magic clusters, i.e. particularly high stability. results are...

Energetic and thermodynamic properties as functions of temperature are studied.

The basin-hopping algorithm combined with the Gupta many-body potential is used to study structural and energetic properties of (KCs)(n) (RbCs)(n) bimetallic clusters N=2n up 50 atoms. Each binary structure compared those pure same size. For cluster size N=28 for range N=34-50, introduction K Rb atoms in Cs alkali metal results new ground state structures different from elements. In N>/=38 show not only differences, but they also display magic numbers. Most Rb-Cs K-Cs possess highly...

The full vibrational spectrum of Ni${}_{N}$ and Cu${}_{N}$ clusters for with $N$ from 2 to 150 has been determined. frequencies show a highly irregular behavior as function cluster size geometry. Furthermore, using the obtained results, we determine quantum mechanically thermodynamics superposition approximation. heat capacity shows clear cluster-size effects. In addition, solid-solid transition temperature several structural changes in nickel copper calculated.

The structural and energetic properties of small silver clusters Agn with n = 2-100 atoms are reported. For the embedded atom model for calculation total energy a given structure in combination basin-hopping search strategy an unbiased optimization has been used to identify energies structures three energetically lowest-lying isomers. These optimized 2-11 were subsequently studied further through density-functional-theory calculations. calculations provide additional information on...

Using the embedded-atom method as developed by Voter and Chen in combination with variable metric/quasi-Newton our own Aufbau/Abbau methods, we have identified three most stable isomers of AuN clusters N up to 150. For first time tetrahedral symmetry are found form ground states Au17 Au34. The Au54icosahedron without a central atom Au146decahedron be particularly stable, whereas highly symmetric second third Mackay icosahedra that could been obtained for = 55 147, respectively, do not...

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

The formation of stable products from copper cluster–cluster collisions is investigated by using classical molecular-dynamics simulations in combination with an embedded-atom potential. dependence the product clusters on impact energy, relative orientation clusters, and size studied. structures total energies are analysed compared those colliding before impact. These results, together internal temperature, used obtaining increased understanding cluster fusion processes.

Abstract Previously we have determined the lowest-energy structures and full vibrational spectra of Cu N with up to 150 atoms by means an unbiased-structure-optimization approach combined analytical formulas embedded-atom total-energy method harmonic superposition approximation. Here, extend earlier T = 0 studies ≠ present equilibrium thermodynamic properties copper clusters from 2 150. Thereby, calculate Helmholtz free energy quantum mechanically examine it as a function temperature cluster...