Theoretical Characterization of Interfacial Bonding

in Self-Assembled Carbon NanotubesIgor Vasiliev, New Mexico State University, DMR-

0505270Assembly of organic molecules to carbon nanotubes:

The fluorescent output of organic light-emitting devi-ces can be enhanced by dis-percing carbon nanotubes within emissive polymers and assembling luminescent molecules on the nanotube surface. To study the mecha-nism of self-assembly of lu-minescent organic molecules on nanotubes, we modeled the formation of complexes between acid treated nano-tubes and phenosafranin.

Structures, electron densities, and absorption spectra of phenosafranin-carbon nanotube complexes. Red areas in the calculated spectra show the change in optical absorp-tion after the attachment of phenosafranin to nanotubes.

I. Vasiliev & S. Curran, Phys. Rev. B 73, 165420 (2006)

Theoretical Characterization of Interfacial Bonding

in Self-Assembled Carbon NanotubesIgor Vasiliev, New Mexico State University, DMR-

0505270Self-Assembly and linking of carbon nanotubes:

Covalent functionalization and linking of carbon na-notubes can improve elec-tronic characteristics and increase mechanical strength of polymer nano- composites. To study the possibility of intertube bond formation, we ana-lyzed the properties of nanotubes linked by thio-carboxylic S-ether.

Structures and binding energies of carbon nanotubes linked by thiocarboxylic S-ester. Our calculation indicate an important role of surface defects in the formation of intertube bonds.

Theoretical Characterization of Interfacial Bonding

in Self-Assembled Carbon NanotubesIgor Vasiliev, New Mexico State University, DMR-

0505270Adsorption of atoms and mole-cules on the surface of carbon nanotubes:

The assembly of various che-mical species on carbon nano-tubes opens the way for the use of nanotubes in nanoscale electronic devices. Our study of noncovalent adsorption of metal atoms and clusters on the surface of graphite and carbon nanotubes was inspi-red by inconsistent results reported for this system in the existing literature.

Potassium atom adsorption on graphite and carbon nano-tubes. Our study revealed the importance of long-range electrostatic interaction between potassium and graphite.

Theoretical Characterization of Interfacial Bonding

in Self-Assembled Carbon NanotubesIgor Vasiliev, New Mexico State University, DMR-

0505270Development of computational facilities at New Mexico State University:

The availability of advanced computer facilities is essen-tial for modeling and simu-lation of complex nanoscale materials. A second Beowulf cluster was purchased, as-sembled, and configured by our group in 2006. In addi-tion to their primary pur-pose - scientific research, these clusters are also used for graduate and under-graduate student training and education.

(a) (b)

Computer facilities of Igor Vasiliev’s group:(a) – 8 node / 32 core / 64 bit dual-core Opteron cluster,(b) – 16 node / 32 processor / 32 bit Intel Xeon cluster.