Moon-Hyun Cha

Reversible Metal-Semiconductor Transition of ssDNA-Decorated Single-Walled Carbon Nanotubes

A field effect transistor (FET) measurement of a single-walled carbon nanotube (SWNT) shows a transition from a metallic one to a p-type semiconductor after helical wrapping of DNA. Water is found to be critical to activate this metal-semiconductor transition in the ssDNA-SWNT hybrid. Raman spectroscopy confirms the same change in electrical behaviors. According to our ab initio calculations, a band gap can open up in a metallic SWNT with wrapped ssDNA in the presence of water molecules due to charge transfer.

SIMULTANEOUS DESCRIPTION OF STRONG AND WEAK H2 ADSORPTION SITES COEXISTING IN MOFs

We present a theoretical model capable of identifying multiple adsorption sites in a gas storage material with different binding energies and different amounts of adsorbed molecules. By applying this model to experimental data on the hydrogen storage in MOFs, we extract hydrogen adsorption properties of MOFs with coexisting strong and weak adsorption sites.

HYDROGEN STORAGE ENHANCEMENT VIA TRANSITION METAL DECORATION ON METAL ORGANIC FRAMEWORKS: A FIRST-PRINCIPLES STUDY

We investigate the hydrogen storage capacity of the light transition metal (TM)-decorated metal organic frameworks (MOFs) by performing ab initio density functional theory calculations. We find that among all the light TM elements, divalent Ti and Fe are suitable for decorating MOFs to enhance the hydrogen uptake, considering the H2 binding energy on the TM atom and the reversibly usable number of H2 molecules attached to the metal site. In general, the magnetization of metal atoms undergoes a high-spin to low-spin state transition when H2 molecules are adsorbed, which helps to stabilize the system energetically. By analyzing the projected density of states on each TM atom, it is shown that the d-level shift induced by the ligand field of the adsorbed H2 molecules contributes substantially to the H2 binding strength. We also study the stability of selected TM-decorated nanostructures against the attack of foreign molecules by examining the energetics of those contaminating molecules around the metal sites.

Critical curvature localization in graphene. I. Quantum-flexoelectricity effect

Here, we report the discovery of a new, curvature-localizing, subcritical buckling mode that produces shallow-kink corrugation in multi-layer graphene. Our density functional theory (DFT) analysis reveals the mode configuration—an approximately 2 nm wide boundary layer of highly localized curvature that connects two regions of uniformly but oppositely sheared stacks of flat atomic sheets. The kink angle between the two regions is limited to a few degrees, ensuring elastic deformation. By contrast, a purely mechanical model of sandwich structures shows progressive supercritical curvature localization spread over a 50–100 nm wide boundary layer. Our effective-locality model of electromechanics reveals that coupling between atomic-layer curvature and electric-charge polarization, i.e. quantum flexoelectricity, leads to emergence of a boundary layer in which curvature is focused primarily within a 0.86 nm fixed band width. Both DFT and the model analyses show focused distributions of curvature and polarization exhibiting oscillating decay within the approximately 2 nm wide boundary layer. The results show that dipole–dipole interaction lowers the potential energy with such a distribution. Furthermore, this model predicts peak-polarization density approximately 0.12 e- nm−1 for 3° tilt angle. This high polarization concentration can be controlled by macroscopic deformation and is expected to be useful in studies of selective graphene-surface functionalization for various applications.