![Charge density slices in the ab-plane of beryl overlain on the beryl structure. A macroscopic green beryl crystal (emerald) is also shown. Charge density slices in the ab-plane of beryl overlain on the beryl structure. A macroscopic green beryl crystal (emerald) is also shown.](/sites/default/files/styles/list_page_thumbnail/public/Quantum%20Tunneling%20image.png?itok=S_D0fX8g)
Filter Research Highlights
Area of Research
- Biological Systems (1)
- Chemistry and Physics at Interfaces (8)
- Clean Energy (1)
- Computer Science (2)
- Functional Materials for Energy (11)
- Materials (135)
- Materials Characterization (7)
- Materials for Computing (22)
- Materials Synthesis from Atoms to Systems (3)
- Materials Theory and Simulation (3)
- Materials Under Extremes (2)
- Neutron Science (2)
- Nuclear Science and Technology (2)
- Nuclear Security Science and Technology (1)
- Quantum information Science (1)
- Supercomputing (1)
![Charge density slices in the ab-plane of beryl overlain on the beryl structure. A macroscopic green beryl crystal (emerald) is also shown. Charge density slices in the ab-plane of beryl overlain on the beryl structure. A macroscopic green beryl crystal (emerald) is also shown.](/sites/default/files/styles/list_page_thumbnail/public/Quantum%20Tunneling%20image.png?itok=S_D0fX8g)
Scientific Achievement
Found that, when confined in the ~ 5 Å wide channels in a beryl crystal, the water molecule undergoes quantum tunneling between six symmetrically equivalent positions around the c-axis in the structure.
Significance and Impact
Fir
![Default image of ORNL entry sign](/sites/default/files/styles/list_page_thumbnail/public/2023-09/default-thumbnail.jpg?h=553c93cc&itok=N_Kd1DVR)
Misfit heterojunctions formed by van der Waals (vdW) epitaxial growth of one crystalline metal chalcogenide monolayer on another was demonstrated for the first time to form p-n junctions that exhibit a photovoltaic response.
![Schematic routine for multilevel modeling and refinement of neutron (and X-ray) total scattering data Schematic routine for multilevel modeling and refinement of neutron (and X-ray) total scattering data](/sites/default/files/styles/list_page_thumbnail/public/Neutron%20HL%20for%20FIRST%20image.png?itok=iXlUudZZ)
Scientific Achievement A multilevel modeling and population-based refinement scheme (Figure 1) for neutron total scattering data was developed to capture the true nature of surface termination species present on Ti3C2Tx MXenes
![Comparison of the VDOS for water and OH groups extracted from INS measurements at incident energies of 250 and 600 meV (circles) with the VDOS extracted from AIMD simulations of the (110) surface of SnO2 (cassiterite). BH = wagging mode of bridging hydro Comparison of the VDOS for water and OH groups extracted from INS measurements at incident energies of 250 and 600 meV (circles) with the VDOS extracted from AIMD simulations of the (110) surface of SnO2 (cassiterite). BH = wagging mode of bridging hydro](/sites/default/files/styles/list_page_thumbnail/public/Integrated%20Molec%20Sim%20image%20resized.png?itok=Qm6j7C2-)
Scientific Achievement
Inelastic neutron scattering (INS) studies of water sorbed on tin oxide (SnO2, cassiterite) nanoparticle surfaces at low humidity and ab initio molecular dynamics (AIMD) simulations were independently analyzed to extract the vibrati
![Multimodal analysis of a 500 nm thick phase separated thin-film of polystyrene/ poly-2-vinylpyridine on a silica substrate Multimodal analysis of a 500 nm thick phase separated thin-film of polystyrene/ poly-2-vinylpyridine on a silica substrate](/sites/default/files/styles/list_page_thumbnail/public/Nanoscale%20Molec%20Cart%20HL.png?itok=lN_PAlZF)
The advancement of a hybrid atomic force microscopy/mass spectrometry imaging platform demonstrating, for the first time, co-registered topographical, band excitation nanomechanical, and mass spectral imaging of a surface using a single instrument is repor
![This research was featured on the back cover of the journal for the September 1, 2015, issue (issue 36) This research was featured on the back cover of the journal for the September 1, 2015, issue (issue 36)](/sites/default/files/styles/list_page_thumbnail/public/Agnew%20Chemi%20Custelcean%20cover_1.png?itok=6LObkMDI)
An effective approach to sulfate separation from aqueous solutions was developed based on crystallization of sulfate-water clusters with a simple ligand self-assembled in situ from water-soluble subcomponents.
![This research was featured on the back cover of the journal on April 7, 2015, (volume 54, issue 15) This research was featured on the back cover of the journal on April 7, 2015, (volume 54, issue 15)](/sites/default/files/styles/list_page_thumbnail/public/Angew%20Chemie%20Cover%20resized_0.png?itok=rMyLuknw)
A hypercrosslinked polymer was synthesized by a Friedel-Crafts alkylation of a phenolic resin with a robust mesoporous framework to avoid framework shrinkage and maximize retention of organic functional groups.
ORNL researchers successfully developed a so
![Multidimensional transient absorption microscopy data shows regions with either excitons (red) or free charge carriers (blue), but the majority of the image contains a mixture. Isolating the signatures of these distinct photoexcitations enables quantitati Multidimensional transient absorption microscopy data shows regions with either excitons (red) or free charge carriers (blue), but the majority of the image contains a mixture. Isolating the signatures of these distinct photoexcitations enables quantitati](/sites/default/files/styles/list_page_thumbnail/public/Spatially%20Resolving%20image%20resized.png?itok=inI52eDg)
Spatial localization of distinct photoexcited species were identified in light harvesting perovskite based materials using ultrafast transient absorption microscopy (TAM).
![Default image of ORNL entry sign](/sites/default/files/styles/list_page_thumbnail/public/2023-09/default-thumbnail.jpg?h=553c93cc&itok=N_Kd1DVR)
Thallium-doping (5%) of BaFe2As2 crystal causes a surprising rise of the antiferromagnetic transition temperature (TN), related to magneto-elastic coupling. This is the first example of the increase of TN with chemical doping in BaFe2As2.
![Default image of ORNL entry sign](/sites/default/files/styles/list_page_thumbnail/public/2023-09/default-thumbnail.jpg?h=553c93cc&itok=N_Kd1DVR)
Helium implantation allows for continuous control of optical band gaps in semiconducting films through the resultant strain — an impossibility with traditional strain engineering.