Tapas KarTapas Kar

Research Assistant Professor
Computational Chemistry
M. SC., 1983, Indian Institute of Technology, Kharagpur, India Ph.D., 1988, Indian Institute of Technology, Kharagpur, India Visiting Scientist, 1990-91, Sevilla University, Spain Alexander von Humboldt Fellowship, 1991-93. Hannover, Germany Summer Faculty: National Research Council (NRC-USA) and American Society of Engineering Education (ASEE), 2003-05. Visiting Professor, 2004-05, Federal University of Santa Maria and Sao Paulo University (Brazil) Member of Nanotechnology Advisory Committee, Governor’s Office of Economic Development (GOED). The State of Utah. 435.797.7230 Tapas.Kar@usu.edu web page

The discovery of fullerenes (1985) and carbonnanotubes (1991) opened a new field of research in science and technology and these exciting areas of research are well known as Nano-science and Nano-technology. My research interests lie mainly in the determination of structure and electrical, chemical and optical properties of hybrid BCN nanomaterials using theoretical (ab initio and DFT) methods.

The full extent of the intriguing properties and potential uses of fullerenes and carbon nanotubes are only beginning to be realized. An even greater range of properties can be attained by replacing one or more pairs of C atoms by isoelectronic BN pairs. Variability introduced by these substitutions is engendered not only by the number of such replacements, but also in a multitude of different locations, leading to an enormous list of systems to be synthesized and analyzed. Quantum chemical calculations including are used to assist in this process.

Research interests:

Hybrid BCN and BC2N Fullerenes and Carbon Nanotubes. Tuning properties (Electronic, Optical and Chemical) of Carbon nano-structured materials by B and N substitutional doping. We established “Rules of BN Substitution” in Carbon cages.  

 Selected Publications:

The Effect on Acidity of Size and Shape of Carboxylated Single-Wall Carbon Nanotubes. A DFT-SLDB Study, Tapas Kar, Steve Scheiner and Ajit K. Roy, Chem. Phys. Lett., 460 2008 255.

Theoretical Investigation on the Mechanism of LiH + NH3 → LiNH2 + H2  Reaction, Tapas Kar, Steve Scheiner and Leijun Li, THEOCHEM. 857 2008 111-114.

Periodicity in Proton Conduction along a H-bonded Chain. Application to Biomolecules. Alexander Isaev, Tapas Kar and Steve Scheiner, Int. J. Quantum Chem. 108 2008 607-616.

Underlying Source of the Relation between Polypeptide Conformation and Strength of Hydrogen Bonds, Steve Scheiner and Tapas Kar, J. Mol. Structure, 844-845 2007 166-172.

Density functional theory calculations of ozone adsorption on sidewall single-wall carbon nanotubes with Stone-Wales defects, Brahim Akdim, Tapas Kar, Xiaofeng Duan, Ruth Pachter, Chem. Phys. Lett 445 2007  281-287    

Hyperpolarizabilities of hetero-cycle based chromophores: A semi-quantitative SOS scheme, P. K. Nandi, N. Panja and T. Kar, Chem. Phys. Lett., 444 2007 366-374.

Ultraviolet optical absorption spectra of water clusters: from molecular dimer to nanoscaled cage-like hexakaidecahedron, John R. H. Xie, Jijun Zhao, Tapas Kar, and Ralf Ludwig, Journal of Computational and Theoretical Nanoscience, 4 2007 453-466.

Electronic Structure and Spectroscopic Properties of the Two Structural Isomers of Donor-Acceptor Substituted Sesquifulvalene in the Gas and Solution Phases – A Case Study of Sudden Polarization, Tapas  Kar,  Nabamita  Panja  and  Prasanta  Kumar  Nandi, J. Phys. Chem A 110 2006 12684-12692.   

Tunable optical properties of icosahedral, dodecahedral and tetrahedral clusters; Rui-Hua Xie, Garnett W. Bryant, Hijun Zhao, Tapas Kar and Vedene H. Smith, Jr.; Phys. Reb. B. 71, 2005 125422.

Effect of Solvent upon CH··O Hydrogen Bonds with Implications for Protein Folding, Steve Scheiner and Tapas Kar, J. Phys. Chem B 109  2005 3681-3689 .

Comparison of Cooperativity in C-H---O and OH---O hydrogen bonds. Tapas Kar and Steve Scheiner, J. Phys. Chem. A 108 2004 9161

A theoretical study of functionalized single-wall carbon nanotubes: ONIOM calculations, Tapas Kar, Brahim Akdim, Xiaofeng Duan and Ruth Pachter, Chem. Phys. Lett. 392, 2004, 176-180.

Theoretical study of Si impurities in BN nanotubes, S. Guerini, T. Kar and P. Piquini, Europ. Phys. J. B, 38, 2004, 515

Substitution Patterns in Mono BN-fullerenes: Cn ( n=20,24,28,32,36 and 40), Jayasree Pattanayak, Tapas Kar and Steve Scheiner, J. Phys. Chem., A 108 2004 7681-7685

Effect of structural changes in sesquifulvalene on the intramolecular charge transfer and nonlinear polarizations – a theoretical study, P. K. Nandi, K. Mondal and T. Kar, Chem. Phys. Lett. 381, 2003, 230-238.

Rules of BN substitution in BCN fullerenes. Separate BN and C zones, Tapas Kar, J. Pattanayak and Steve Scheiner, J. Phys. Chem 107, 2003, 8630-8637.

Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2 and NH3, Tapas Kar and Steve Scheiner, J. Chem. Phys., 119, 2003 1473-1482

Insertion of Lithium ions into carbon nanotubes: an Ab Initio and DFT study. Tapas Kar, Jayasree Pattanayak and Steve Scheiner, J. Phys. Chem. A 105 2001 10397-10403