Energetics and structures of small clusters: PtN, N=2–21

Sebetci, Ali; Güvenç, Zi̇ya B.

doi:10.1016/s0039-6028(02)02502-5

Cited by 68 publications

(45 citation statements)

References 33 publications

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“…1(a), was found to have the lowest potential energy and the largest formation probability at T=800~1000 K. But for other isomers, the one with lower potential energy does not necessarily have higher formation probability [ Fig . Similar result can be also seen in previous work [4] in which presented a same formation probability spectrum as ours. In fact, for n=10~600 it was generally found that the formation probability is not closely related to the potential energy.…”

Section: MD Simulationssupporting

confidence: 93%

“…And Pt, Rh and Pd have been used very extensively in heterogeneous catalysis, especially for reactions involving CO and H 2 . To predict stable configuration of Pt nanoparticles, theoretical simulations have been focused on the potential energy and thermal evolution [4][5][6]. In theoretical point of view, the growth and isomerization of nanoparticles belong to thermal-driven atomic migrations.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical investigation of thermodynamic balance between cluster isomers and statistical model for predicting isomerization rate

Lin

2013

J Nanopart Res

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-By molecular dynamics simulations and free energy calculations based on MonteCarlo method, the detailed balance between Pt cluster isomers was investigated. For clusters of n≤50, stationary equilibrium is achieved in 100 ns in the canonical ensemble, while longer time is needed for n>50. Then, a statistical mechanical model was built to evaluate unimolecular isomerization rate and simplify the prediction of isomer formation probability. This model is simpler than transition state theory and can be easily applied on ab initio calculations to predict the lifetime of nanostructures.

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Section: MD Simulationssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of thermodynamic balance between cluster isomers and statistical model for predicting isomerization rate

Lin

2013

J Nanopart Res

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“…where, a > 0: the dimensionless constant (approximately probability of formation of the lowest energy structure), b > 0: scaling factor in units of eV , E h is the energy of the energetically highest isomer, and E < 0 is the internal energy of a quenched isomer [24,25] (starts from the first isomer). The exponent, as seen, is inversely proportional with the energy of the isomer.…”

Section: Resultsmentioning

confidence: 99%

MD study of energetics, melting and isomerization of aluminum microclusters

Böyükata¹,

Güvenç²

2006

Braz. J. Phys.

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Voter and Chen version of an Embedded Atom Model has been applied to study the locally stable structures, energies, melting, isomerization and growth patterns of small aluminum clusters, Al n , in the size range of n = 2 − 13. Using molecular dynamics and thermal quenching simulations, the global minima and the other locally stable structures have been distinguished from those stationary structures that correspond to saddle points of the potential energy surface. A large number (10000) of independent initial configurations generated at high temperatures has been used to obtain the stable isomers, and the probabilities of sampling different basins of attractions, for each size of the clusters. Their energy spectra have been determined and melting, and isomerization dynamics are investigated.

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“…Lee et al [16] used the Metropolis Monte Carlo method modeled by the second moment approximation to the tight binding to explain the temperaturedependent behaviors of three types of Ni N (N = 12-14) clusters. Sebetci et al [17] studied the melting of free icosahedral Pt N (N = 12-14) clusters by using molecular dynamics with the Voter-Chen version [18] of the embedded-atom method potential. From their results, One can see that for the melting of small clusters (N = 12-14) the quick change of the Lindemann index does not match the rapid change of heat capacity curve, and the latter is delayed obviously from the former.…”

Section: Introductionmentioning

confidence: 99%