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

@article{Lin2013TheoreticalIO, title={Theoretical investigation of thermodynamic balance between cluster isomers and statistical model for predicting isomerization rate}, author={Zheng‐Zhe Lin}, journal={Journal of Nanoparticle Research}, year={2013}, volume={16}, pages={1-10} }

By molecular dynamics simulations and free energy calculations based on Monte Carlo 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…

## 3 Citations

### Theoretical investigation on isomer formation probability and free energy of small C clusters

- Physics
- 2015

Molecular dynamics simulations and free energy calculations are employed to investigate the evolution, formation probability, detailed balance, and isomerization rate of small C cluster isomer at…

### Size and medium conductivity dependence on dielectrophoretic behaviors of gas core poly‐l‐lysine shell nanoparticles

- Materials ScienceElectrophoresis
- 2015

A potential pitfall when conducting DEP at higher frequencies in microdevices is described and nDEP behavior for a chemically and structurally distinct particle system is demonstrated.

### 2D MoSi2N4 as electrode material of Li-air battery — A DFT study

- Materials ScienceJournal of Nanoparticle Research
- 2023

Li-air batteries are one of the most promising next-generation batteries. The development of 2D layered materials enriches the materials for Li-air batteries. In this work, a DFT study of the…

## References

SHOWING 1-10 OF 20 REFERENCES

### Evidence of kinetic trapping in clusters of C60 molecules.

- ChemistryPhysical review letters
- 2002

These results show that, even if a sticky intermolecular potential energetically disfavors icosahedral structures, the latter are frequently produced because the stickiness of the potential itself enhances kinetic trapping phenomena.

### Quantum and thermal effects in H2 dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems.

- PhysicsPhysical review letters
- 1994

Feynman path integrals are used to describe the two hydrogen atoms and a few of the surface atoms, thereby including quantum effects such as tunneling and zero point energy, as well as thermal averaging.

### Computing enthalpy–entropy interplay for isomeric fullerenes

- Chemistry
- 2004

Fullerenes represent unique species in many respects, one of them being one of the highest temperature regions ever used for preparation of chemical species. This very factor automatically…

### Reversible work transition state theory: application to dissociative adsorption of hydrogen

- Physics
- 1995

### Shape prediction of two-dimensional adatom islands on crystal surfaces during homoepitaxial growth

- Physics, Materials Science
- 2009

A dynamic model based on surface interaction potentials is established to predict the geometric structure of two-dimensional (2D) adatom islands on surfaces formed at temperatures for general…

### Tight-binding potentials for transition metals and alloys.

- Materials Science, PhysicsPhysical review. B, Condensed matter
- 1993

The parameters of many-body potentials for fcc and hcp transition metals, based on the second-moment approximation of a tight-binding Hamiltonian, have been systematically evaluated and good quantitative agreement with the experimental data up to temperatures close to the melting point is found.

### Microscopic mechanisms of the growth of metastable silver icosahedra

- Chemistry
- 2001

The growth of free silver nanoclusters is investigated by molecular-dynamics simulations up to sizes close to $N=600$ atoms on realistic time scales, and in a temperature range from $400$ to 650 K.…

### Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films.

- ChemistryPhysical review. B, Condensed matter
- 1990

An empirical many-body potential-energy expression is developed for hydrocarbons that can model intramolecular chemical bonding in a variety of small hydrocarbon molecules as well as graphite and…

### Growth of three-shell onionlike bimetallic nanoparticles.

- Materials SciencePhysical review letters
- 2003

Three-shell metallic nanoparticles made by a core of a metal A, an intermediate shell of metal B and an external shell ofMetal A (A-B-A nanoparticles) can be grown by deposition of B atoms onto an A core.