Centre for Modeling and Simulation
Savitribai Phule Pune University All Models Are False, Some Are Useful

Technical Report CMS-TR-20071220


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://cms.unipune.ac.in/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


About | People | Programmes | ResearchReports
Alumni | Announcements | WebMail | Contact



© 2004-17 Centre for Modeling and Simulation
Valid HTML 4.01!