Psi-k - Ab initio (from electronic structure) calculation of complex processes in materials


Recent advances in the theory of nanotubes


Dear Prof. Walter Temmerman

Please find below our workshop proposal, titled: "Recent advances in the theory of nanotubes". We intended to organize a joint Cecam and Ψk workshop Hence, a similar proposal is submitted to CECAM also.

We are thanking in advance for your attention.

Sincerely yours,

Oguz Gulseren
Marco Boungiorno Nardelli
Angel Rubio


Title: Recent advances in the theory of nanotubes

Motivation and objectives:

This workshop is designed to provide an updated and comprehensive overview of the recent theoretical work in the field of nanotubolar structures. We will specifically address the broadest variety of issues related to nanotubolar materials and composites, among which: growth, structural, mechanical, electronic, transport and optical properties, electronic excitations and correlation effects, phenomenology, device development, functionalization and energy storage. It is our intention to bring together researchers of different backgrounds in order to assess the present status of the theoretical development in the field and we believe that the very intense, informal and continuous discussion which has been possible in this series of workshops will contribute to the strengthening of this scientific community. From the common effort will emerge new ideas, helpful to design the orientation of the future development of a field of research which has a great potential for innovative applications. The international and collaborative environment provided by the workshop will promote scientific exchanges and global shearing of knowledge and expertise.

Organizers:

Oguz Gulseren
Department of Physics, Bilkent University,
Bilkent, Ankara 06533, Turkey
Phone: +90-312-290-1937
Fax: +90-312-266-4579
Email:

Marco Buongiorno Nardelli
Department of Physics, North Carolina State University,
PO Box 8202, Raleigh, NC 27695, U.S.A.,
and Center for Computational Sciences (CCS)
and Computational Science and Mathematics Division,
Oak Ridge National Laboratory,
Oak Ridge, TN 37830, U.S.A.
Phone: +1-919-513-0514
Fax: +1-919-513-4804
Email:

Angel Rubio
Dpto. Fisica de Materiales, Facultad de Quimicas
U. Pais Vasco, Centro Mixto CSIC-UPV/EHU and
Donostia International Physics Center (DIPC)
Apdo. 1072, 20018 San Sebastian/Donostia. Spain
Phone: +34-943018292
Fax: +34-943015600
Email:

Scientific background:

The discovery of carbon nanotubes[1,2] a little more than ten years ago has created a plethora of opportunities in the science and technology of novel materials and devices. Nanotubolar structure are characterized by extraordinary structural, mechanical and electrical properties, which derive from their unique quasi-one-dimensional nature and peculiar symmetry. They have become a prototypical system to study physics at the nanoscale and have provided the theoretical community with exciting new opportunities and challenges in the description of novel physical phenomena.

Despite of the extensive work and large number of published papers, carbon nanotubes continue to surprise scientists with novel properties. It has been already demonstrated that nanotubes have exceptionally high Young's modulus and are supposedly the stronger material known[3,4]. Moreover, depending on their diameter and chirality, nanotubes can be either metallic or semiconducting[5,6]. These characteristics have generated strong interest in their possible use in nano-electronic and nano-mechanical devices and their use as nano-wires or as active components in electrical devices such as field-effect transistors has been already demonstrated[7]. Carbon nanotubes can be also used as a new generation of probes in both atomic force microscopy and tunneling microscopy [8]. Because of the very large length/diameter ratio of the nanotubes, they are good candidates for the design of novel, ultra-strong composite materials Moreover, due to their very large surface area and curvature, it is expected that large amount of hydrogen and other species can be absorbed in nanotubes, making them the world's smallest gas tanks for hydrogen storage [9,10,11,12]. Finally, carbon nanotubes, especially those with small diameters, are chemically active and therefore functionalizable with a wide variety of molecular fragments. This provides opportunities for fabrication of more novel devices.

[1]S. Iijima, Nature 354, 56 (1991).
[2]M. S. Dresselhaus, G. Dresselhaus and P. C. Eklund, Science of Fullerenes and Carbon Nanotubes, Academic Press, San Diego (1996); R. Saito, G. Dresselhaus, and M. S. Dresselhaus, Physical Properties of Carbon Nanotubes, Imperial College Press, London (1998).
[3]J. P. Salvetat, G.A.D. Briggs, J. Bonard, R.R. Bacsa, A.J. Kulik, T. Stockli, N.A. Burnham and L. Forro', Phys. Rev. Lett. 82, 944 (1999).
[4]M. Buongiorno Nardelli, B. Yakobson and J. Bernholc, Phys. Rev. Lett. 81, 4656 (1998)
[5]N. Hamada, S. Sawada and A. Oshiyama, Phys. Rev. Lett. 68, 1579 (1992).
[6]J.W. Mintmire, B.I. Dunlap and C.T. White, Phys. Rev. Lett. 68, 631 (1992).
[7]R. Martel, T. Schmidt, H.R. Shea, T. Hertel, and Ph. Avouris, Applied Physics Letters 73, 2447 (1998).
[8]H. Dai, J. H. Hafner, A. G. Rinzler, D. T. Colbert, and R. E. Smalley, Nature 384, 147 (1996).
[9]A. C. Dillon, K. M. Jones, T. A. Bekkadahl, C. H. Kiang, D. S. Bethune, and M. J. Heben, Nature 386, 377 (1997).
[10]C. Liu, Y. Y. Fan, M. Liu, H. T. Cong, H. M. Cheng, and M. S. Dresselhaus, Science 286, 1127 (1999).
[11]P. Chen, X. Wu, J. Lin, K. L. Tan, Science 285, 91 (1999).
[12]C. C. Ahn, Y. Ye, B. V. Ratnakumar, C. Witham, R. C. Bowman, and B. Fultz, Appl. Phys. Lett. 73, 378 (1998).


Schedule:

We propose a 3-day joint CECAM workshop in summer 2003, preferably June 25 - 27 (Wednesday - Friday), or close to that date. At this stage, the dates are open and may be modified according to other CECAM and Ψk boundary conditions.


Budget:

20 European participants: each 3 days @ FF450 = FF27,000
5 non-European participants: each FF2000 travel + 3 days @ FF450 = FF16,750

TOTAL: FF43,750

Format:

We plan an informal workshop with sufficient time to maximize intense discussion. There will be two focussed general large discussions and rather long discussion periods after each talk. The informal character of the talks will be encouraged; presentations which are partly tutorial, given the mixed character of the audience, are most welcome.

Plan for each day: sessions 09:00-13:00, 14:30-18:00 (7.5 hours)
Talks: 40 minutes for each invited speaker, plus 150 minutes for panel
discussions.

The time for each talk will be divided into 67% presentation plus 33% discussion. Speakers will be encouraged to divide their available time into two separate parts if they have something to say under more than one topic heading. We also strongly encourage the participation of PhD students and post docs, and will include 20 minutes talks and the possibility to present a poster. We feel that this is an important point, since young scientists should be involved in the building up of a strong community, and in the common search for new promising developments in our field, which are the major aims of this workshop.

Tentative list of participants: