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Welcome to the home page of the WVU Lewis Group in the Department of Physics at West Virginia University. This group is headed by Prof. James P. Lewis.

Our research interests cover a broad range of materials and phenomena, including:

band structures and electronic properties of metal-oxide
semiconductor, nanoparticles, and nanotubes
electronic structures and properties of bio-molucars and bio-catalysts
molecular-surface interaction
energy exchange processes
photo-catalysis reactions

DNA-ELECTRONIC PROPERTY SIMULATIONS


The solid line represents the calculated DOS while the dashed red line shows the results obtained by Atsushi Fujimori et al. ( University of Tokyo ).	Click to view DNA Movie

The electronic band structure that we generated using FIREBALL indicates that the periodic poly (A)-poly (T) is a semi conductor with a band gap of 2.7 eV. The poly (G)-poly(C) DNA molecule is also semi-conducting, though with a smaller gap of 2.0 eV. The HOMO states lie of the adenine and guanine bases while the LUMO state contributes by the thymine and cytosine bases, respectively.

Aperiodic structure	Periodic structure

The HOMO-LUMO states for aperiodic and periodic poly (A)-poly (T) DNA.

For an aperiodic structure of poly (A) - poly (T) DNA we observe that the HOMO-LUMO states for the structure demonstrate localization when compared to a periodic structure of the same molecule. In addition, the localization present in the DNA reaches far deeper in energy than just the band tail states. This "Anderson" localization in the DNA is caused by the off-diagonal disorder, which is a product of the dynamical variations in the DNA intra-molecular interactions.

Number of accessible atoms W (v), for each electronic state near the HOMO and LUMO levels. Here blue shows the results for periodic DNA and the red represents the results for the aperiodic structure.

Did you know?

Acetylcholinesterase

Submitted by root on Tue, 09/16/2008 - 20:26.

This enzyme is responsible for transmitting nerve impulses in your body. This is why nerve agents like sarin are so devastating - they attack this enzyme directly.

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DNA-ELECTRONIC PROPERTY SIMULATIONS

Did you know?

Acetylcholinesterase

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