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© Centre for Modeling & Simulation, Savitribai Phule Pune University
| Title | Thermodynamics of carbon-doped Al and Ga clusters: Ab initio molecular dynamics simulations |
| Author/s |
Prachi Chandrachud
Department of Physics, Savitribai Phule Pune University, Pune 411 007 India Kavita Joshi Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India D. G. Kanhere Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India Department of Physics, Savitribai Phule Pune University, Pune 411 007 India |
| Abstract | We have carried out extensive first principles thermodynamic simulations for Al13, Ga13, Al12C, and Ga12C. The results are based on the simulation time of 2.4 ns for each of the clusters, and the heat capacity curves have been calculated using multiple-histogram technique. Both clusters Al13 and Ga13 show higher than bulk melting temperatures. Upon doping, there is a substantial reduction in the melting temperatures of the host clusters. In the case of Ga, the carbon atom changes the geometry from decahedral to icosahedral. This change in the geometry changes the heat capacity curve significantly, making the solidlike to liquidlike transition sharper. Our results bring out the fact that an impurity can be used to tune the finite temperature properties of small clusters. |
| Keywords | |
| Download | Journal |
| Citing This Document | Prachi Chandrachud, Kavita Joshi, and D. G. Kanhere , Thermodynamics of carbon-doped Al and Ga clusters: Ab initio molecular dynamics simulations . Technical Report CMS-TR-20071220 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2007); available at http://864230.efsst.group/reports/. |
| Notes, Published Reference, Etc. | Published as Physical Review B 76, 235423 (2007) |
| Contact | prachiavi AT gmail.com, kanhere AT unipune.ac.in |
| Supplementary Material |