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- Title
The melting limit in sodium clusters.
- Authors
Vásquez-Pérez, José Manuel; Köster, Andreas M.; Calaminici, Patrizia
- Abstract
Thermodynamic properties of the small sodium clusters Na6,Na8<inline-graphic></inline-graphic> and Na10<inline-graphic></inline-graphic> have been studied by Born-Oppenheimer molecular dynamics (BOMD) simulations. The simulations were performed with auxiliary density functional theory as implemented in the deMon2k code. This approach has already <italic>proved</italic> accurate for the calculations of thermodynamic properties of larger sodium clusters. The Nosé-Hoover chain thermostat was applied to control the temperature. BOMD simulations were performed in the temperature range from 250 to 1000 K. The obtained trajectories were analyzed using the multiple-histogram method in order to obtain continuous functions for the energies and heat capacities. For the Na6<inline-graphic></inline-graphic> and Na8<inline-graphic></inline-graphic> clusters, besides the fragmentation of the clusters at higher temperature, no other characteristic features in the heat capacity curves are found. On the other hand, a small peak at low temperature was found in the Na10<inline-graphic></inline-graphic> heat capacity curve which is characteristic for molecular melting. Our analysis of the Na10<inline-graphic></inline-graphic> melting shows that electronic structure parameters are better suited than geometrical ones to describe the melting process due to the fluctional nature of the clusters. We find that <italic>energetical resorting</italic> of the occupied cluster orbitals is characteristic for the Na10<inline-graphic></inline-graphic> cluster melting.
- Subjects
MOLECULAR dynamics; MOLECULAR structure; PHASE transitions; DENSITY functional theory
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, Vol 137, Issue 3, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-018-2210-7