Bulletin of the American Physical Society
2007 APS Four Corners Section/SPS Zone 16 Joint Fall Meeting
Volume 52, Number 14
Friday–Saturday, October 19–20, 2007; Flagstaff, Arizona
Session C3: From Molecules to Life |
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Chair: Robert Young, Northern Arizona University Room: Chemistry (Bldg. 20) Room 233 |
Friday, October 19, 2007 3:25PM - 4:01PM |
C3.00001: Is there a future for Single Molecule Electronics? Invited Speaker: Molecular electronics is often thought of in terms of ultra small (molecular-scale) transistors driving super-powerful computers. This view is unrealistic, both on grounds of power dissipation, and because fluctuations play a bigger role in molecular charge transfer than in silicon electronics. Nonetheless, recent years have seen spectacular successes in measuring the electronic properties of single molecules, and in gating them to make switches. There is probably a bright future for single molecules as interfaces between CMOS and the world of chemistry, in making sensors, diagnostic devices and in DNA sequencing. [Preview Abstract] |
Friday, October 19, 2007 4:01PM - 4:13PM |
C3.00002: Calculation of low frequency mechanical modes of viral capsids with atomic detail Eric Dykeman, Otto Sankey Recently, it has been proposed that impulsive stimulated Raman scattering could be used to resonantly pump large amplitude vibrations into deadly microorganisms such as viruses thereby selectively destroying them. In order to properly calculate the coupling of external probes such as Raman light scattering to vibrational modes of the virus, atomistic detail in the displacement pattern is essential. In this talk I will discuss a new method, based on techniques used in electronic structure theory, to determine the lowest frequency modes ($<$ 20 cm$^{-1}$) of a viral capsid to atomic resolution. [Preview Abstract] |
Friday, October 19, 2007 4:13PM - 4:25PM |
C3.00003: Theory of electron tunneling through DNA basepairs Myeong Lee, Otto Sankey Electron tunneling across DNA basepairs is an important issue due to its application in DNA sequencing technology. Transverse electron current through DNA basepairs includes several issues such as electron tunneling through hydrogen bond, the effect of solvent, and the effect of linker, etc. The goal is to use tunneling properties to identify the base in a DNA sequence. Here we will discuss the complexband structure of hydrogen-bonded water chain to get insight into the exponential length dependence of the electron tunneling current through the hydrogen bond. We also create a simple model for electron tunneling through weak interactions between molecular orbitals. Other issues concerning to electron tunneling through DNA basepairs will be discussed. [Preview Abstract] |
Friday, October 19, 2007 4:25PM - 4:37PM |
C3.00004: Neutron Scattering Structure and Dynamics in Hydrazine Alice Acatrinei, Monika Hartl, Luke Daemen, Diana Forster, Rainer Kickbusch, Peter Luger, Dieter Lentz The Lewis Acid Base theory is a fundamental concept in chemistry. One way of describing a chemical bond is to look at the charge distribution within a molecule. By studying the charge densities in electron-deficient compounds such as hydrazine borane, a more detailed view of the bonding situations is achieved. Our interest in hydrazine borane comes from many reasons. First of all it allows examining the experimental charge density of a so called donor acceptor bond on one of the simplest molecules. N2H4BH3 is a potential hydrogen storage material which has not been studied in detail so far. Finally, it contains N-N bonds that are of interest due to their torsional vibrations. We performed neutron powder diffraction on the powder diffractometer NPDF at 15K and 95K and determined the hydrogen positions in N2H4BH3. We synthesized the completely labelled compound N2D4(11BD3)2. We investigated the hydrogen bonding and the N-N torsional dynamics by using incoherent inelastic neutron scattering on the Filter Difference Spectrometer FDS. While IR and RAMAN spectroscopy only show weak signal for torsional and librational modes, these modes are quite strong in neutron vibrational spectroscopy. We present neutron diffraction data and vibrational spectra and their interpretation using molecular modelling calculations. [Preview Abstract] |
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