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Title: Silver clusters encapsulated in C{sub 60}: A density functional study

We explore the possibility of formation of endohedral complexes of Ag{sub n} atoms (n=1-9) inside C{sub 60} molecule using density functional theory and molecular dynamics. The obtained results reveal that Ag{sub n} (n=8) atoms can form stable complexes with the C{sub 60} molecule. Encapsulation of large number of Ag{sub n} atoms (n>8) make C{sub 60} cage instable, showing distortion of cage. Binding energy/atom increases with the number of Ag atoms up to n=4, after that it increases. Ionization potential decreases till n=4 and then increases, electron affinity increases till n=4 and then shows oscillatory nature as a function of Ag atoms inside the cage. Homo –Lumo gap shows no systematic pattern. Our results agreed well with the data available.
Authors:
 [1] ; ;  [2]
  1. Department of Applied Science, PEC, University of Technology, Chandigarh (India)
  2. Department of Physics, Panjab University, Chandigarh-160014, India Email: s-dhiman@hotmail.com (India)
Publication Date:
OSTI Identifier:
22488778
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1675; Journal Issue: 1; Conference: AMRP-2015: 4. national conference on advanced materials and radiation physics, Longowal (India), 13-14 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; AFFINITY; ATOMS; BINDING ENERGY; DENSITY FUNCTIONAL METHOD; ENCAPSULATION; FULLERENES; MOLECULAR DYNAMICS METHOD; MOLECULES; POTENTIALS; SILVER