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Technical Report CMS-TR-20090205


Title Stability of gold cages (Au16 and Au17) at finite temperature
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


Sailaja Krishnamurty
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 employed ab initio molecular dynamics to investigate the stability of the smallest gold cages, namely Au16 and Au17, at finite temperatures. First, we obtain the ground state structure along with at least 50 distinct isomers for both the clusters. This is followed by the finite temperature simulations of these clusters. Each cluster is maintained at 12 different temperatures for a time period of at least 150 ps. Thus, the total simulation time is of the order of 2.4 ns for each cluster. We observe that the cages are stable at least up to 850 K. Although both clusters melt around the same temperature, i.e. around 900 K, Au 17 shows a peak in the heat capacity curve in contrast to the broad peak seen for Au16.
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Citing This Document Prachi Chandrachud, Kavita Joshi, Sailaja Krishnamurty, and D. G. Kanhere , Stability of gold cages (Au16 and Au17) at finite temperature . Technical Report CMS-TR-20090205 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2009); available at http://cms.unipune.ernet.in/reports/.
Notes, Published Reference, Etc. Published as PRAMANA – journal of physics 72(5), 845–855 (2009)
Contact prachiavi AT gmail.com, kanhere AT unipune.ac.in
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