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Technical Report CMS-TR-20130227


Title Interaction of a carbon atom on small platinum clusters and its effects on hydrogen binding
Author/s Vasudeo P. Babar
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India

and
Dr. Vijay Kumar Foundation, 1969 Sector 4, Gurgaon 122001, Haryana, India


S. Jaiswal
Dr. Vijay Kumar Foundation, 1969 Sector 4, Gurgaon 122001, Haryana, India


Vijay Kumar
Dr. Vijay Kumar Foundation, 1969 Sector 4, Gurgaon 122001, Haryana, India
and
Center for Informatics, School of Natural Sciences, Shiv Nadar University, Chithera, Gautam Budh Nagar 203207, U.P., India
Abstract Ab initio calculations on interaction of a C atom on small Ptn clusters (n = 1–10) show strong carbidic bonding and a decrease in the magnetic moments of Pt clusters. The adsorption energy decreases in an oscillatory way with increasing size but suggests no graphitic phase on small Pt clusters. Ptn clusters (n < 7) remain nearly planar after C adsorption but larger clusters have 3D structure. Further calculations of infrared and Raman spectra are reported. Interaction of H on pure and PtnC clusters shows stronger binding of H on PtnC clusters suggesting their better reactivity.
Keywords
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Citing This Document Vasudeo P. Babar, S. Jaiswal, and Vijay Kumar, , Interaction of a carbon atom on small platinum clusters and its effects on hydrogen binding . Technical Report CMS-TR-20130227 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2013); available at http://cms.unipune.ernet.in/reports/.
Notes, Published Reference, Etc. Published as Chemical Physics Letters 560,42,(2013).
Contact kumar@vkf.in
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