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Conference Proceedings

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2006 NSTI Nano Industrial Impact Workshop
May 7, 5.00-8.00 pm
Hynes Convention Center
Boston, Massachusetts, USA


 Amitesh MAITI - Chemistry & Materials Science, Lawrence Livermore National Lab, Livermore

Carbon nanotube electronics – quantum chemical and transport modeling

Carbon Nanotube (CNT) applications in the electronics arena are complicated by
the necessity to control:
intrinsic properties of individual tubes (chirality, defect density, end-cap structure);
and (2) manipulation (assembly, metallization/contacts, chemical functionalization,
doping). While many such problems are being tackled in cutting-edge experimental
research, it is crucial to simultaneously gather theoretical insight on how electronic
properties depend on the intrinsic structure of CNTs as well as on the manipulation/modification they could be subjected to for specific applications.
This talk will discuss a few recent computational studies of CNTs in the general area of electronics,
displays, and sensors: (1) effect of adsorbates on CNT-based field-emission displays [1];
(2) CNT-strain-controlled nano electromechanical sensors (NEMS) [2, 3]; (3) the sensitivity of
topological defects on CNT action as chemical sensors [4]; and (4) assessing the quality of
metal-CNT contacts [5].
The work employed theoretical techniques ranging from molecular mechanics based on classical force
fields, quantum chemistry based on Density Functional Theory (DFT), and electronic transport based
on non-equilibrium Green’s Function (NEGF).

A. Maiti, J. Andzelm, N. Tanpipat, and P. von Allmen, Phys. Rev. Lett. 87, 155502 (2001).
2. A. Maiti, A. Svizhenko, and M. P. Anantram, Phys. Rev. Lett. 88, 126805 (2002).
3. A. Maiti, News & Views, Nature Materials 2, 440 (2003).
4. J. Andzelm, N. Govind, and A. Maiti, Chem. Phys. Lett., in press (2006).
5. A. Maiti and A. Ricca, Chem. Phys. Lett. 395, 7 (2004).

Amitesh Maiti is a computational staff member at Lawrence Livermore National Laboratory, where he models materials properties of national and technological importance. His research problems span multiple length-scales ranging from the atomistic through the mesoscale to the continuum, and employ diverse theoretical techniques. A PhD in condensed matter theory from the University of California at Berkeley, Dr. Maiti has authored/co-authored more than 80 scientific papers, as well as a recent book on molecular modeling techniques in materials cience.


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