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Title:
Mobility of a single alkali metal atom on fullerene C-60: First principles molecular dynamical study
Authors:
Ramaniah, LM; Boero, M
Author Full Names:
Ramaniah, Lavanya M.; Boero, Mauro
Source:
JOURNAL OF CHEMICAL PHYSICS 133 (13): Art. No. 134701 OCT 7 2010
Language:
English
Document Type:
Article
KeyWords Plus:
DENSITY-FUNCTIONAL THEORY; REAL-TIME OBSERVATION; COATED FULLERENES; ENDOHEDRAL FULLERENE; SURFACE-DIFFUSION; DOPED FULLERENES; CLUSTERS; MOTION; POTASSIUM; GRAPHITE
Abstract:
The dynamical behavior of a single K or Na alkali metal atom on the surface of a C-60 molecule is investigated via Car-Parrinello molecular dynamics simulations in a temperature range up to 300 K. These provide direct evidence for the heteroatom motion, postulated earlier in pioneering experiments, and show that an alkali metal atom can move both on the surface and radially outward from the surface, resulting in a dynamics ranging from diffusive to free orbital motion, on time-scales of up to a few picoseconds. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3489421]
Reprint Address:
Ramaniah, LM, Bhabha Atom Res Ctr, High Pressure & Synchrotron Radiat Phys Div, Phys Grp, Bombay 400085, Maharashtra, India.
Research Institution addresses:
[Ramaniah, Lavanya M.] Bhabha Atom Res Ctr, High Pressure & Synchrotron Radiat Phys Div, Phys Grp, Bombay 400085, Maharashtra, India; [Boero, Mauro] CNRS, UMR 7504, Inst Phys & Chim Mat Strasbourg, F-67034 Strasbourg 2, France; [Boero, Mauro] Univ Strasbourg, F-67034 Strasbourg 2, France; [Boero, Mauro] JAIST, Res Ctr Integrated Sci, Nomi, Ishikawa 9231292, Japan; [Boero, Mauro] Japan Sci & Technol Agcy, CREST, Tokyo 1020075, Japan
E-mail Address:
lavanya@barc.gov.in
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67
Times Cited:
0
Publisher:
AMER INST PHYSICS; CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA
Subject Category:
Physics, Atomic, Molecular & Chemical
ISSN:
0021-9606
DOI:
10.1063/1.3489421
IDS Number:
661CE
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Title:
Defence Applications of Polymer Nanocomposites
Authors:
Kurahatti, RV; Surendranathan, AO; Kori, SA; Singh, N; Kumar, AVR; Srivastava, S
Author Full Names:
Kurahatti, R. V.; Surendranathan, A. O.; Kori, S. A.; Singh, Nirbhay; Kumar, A. V. Ramesh; Srivastava, Saurabh
Source:
DEFENCE SCIENCE JOURNAL 60 (5): 551-563 SEP 2010
Language:
English
Document Type:
Review
Author Keywords:
Nanocomposites; nanotechnologies; defence applications; smart materials; polymer-based nanocomposites; medical applications; fuel sources
KeyWords Plus:
POLYPROPYLENE-CLAY HYBRIDS; POLYMER/LAYERED SILICATE NANOCOMPOSITES; WALL CARBON NANOTUBES; MECHANICAL-PROPERTIES; ELECTRICAL-PROPERTIES; EPOXY NANOCOMPOSITES; SURFACE MODIFICATION; LAYERED SILICATES; COMPOSITES; NANOPARTICLES
Abstract:
The potential opportunities promised by nanotechnology for enabling advances in defence technologies are staggering. Although these opportunities are likely to be realised over a few decades, many advantages are currently being explored, particularly for defence applications. This review provides an insight into the capabilities offered by nanocomposites which include smart materials, harder/lighter platforms, new fuel sources and storage as well as novel medical applications. It discusses polymer-based nanocomposite materials, nanoscale fillers and provides examples of the actual and potential uses of nanocomposite materials in defence with practical examples.
Reprint Address:
Kurahatti, RV, Basaveshwar Engn Coll, Bagalkot 587102, Karnataka, India.
Research Institution addresses:
[Kurahatti, R. V.; Kori, S. A.] Basaveshwar Engn Coll, Bagalkot 587102, Karnataka, India; [Surendranathan, A. O.] Natl Inst Technol Karnataka, Surathkal 575025, Karnataka, India; [Singh, Nirbhay; Kumar, A. V. Ramesh; Srivastava, Saurabh] Def Mat & Stores Res & Dev Estab, Kanpur 208013, Uttar Pradesh, India
E-mail Address:
rajukurahatti@gmail.com
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Cited Reference Count:
107
Times Cited:
0
Publisher:
DEFENCE SCIENTIFIC INFORMATION DOCUMENTATION CENTRE; METCALFE HOUSE, DELHI 110054, INDIA
Subject Category:
Multidisciplinary Sciences
ISSN:
0011-748X
IDS Number:
663ZM
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