TRI-CITIES – A WSU Tri-Cities professor is among international collaborators who have discovered two new structures formed by boron that might have implications in hydrogen storage and other materials sciences challenges.Lai-Sheng Wang and colleagues from Tsinghua University in China and Pacific Northwest National Laboratory in Richland discovered two never-before-seen boron atom arrangements. The arrangements are a rippling bowl shape, called a convex quasiplanar structure, and a battered three-dimensional puzzle, called a distorted heptagonal bipyramid.
(Photo: Newly found bowl shaped and bipyramid boron structures.)
Understanding the structures and energy involved in building and breaking boron clusters could help design hydrogen storage devices, according to an article in the Insciences online journal and social networking site ONLINE @ http://insciences.org. These devices are critical in developing cars and trucks that run on hydrogen, an alternative fuel that produces few pollutants.
This work began more than five years ago when Wang and collaborators were working on the structures of boron clusters. The team determined that the nine boron atoms form a flat wheel structure. But experimental data hinted subtly that there might be more structures.
Wang, also an affiliate senior chief scientist at PNNL, and colleagues decided to see if there were other structures. The team began with 2003 data from photoelectron spectroscopy capabilities at the U.S. Department of Energy’s environmental molecular sciences laboratory (EMSL), a national scientific user facility at PNNL. This data provided insights into the overall energy of the structure and how the electrons interact with each other.
The team performed complex molecular dynamics calculations, or Car-Parrinello calculations, on the nine-atom boron cluster. They ran the calculations on the supercomputer in EMSL. With the results of these calculations and advanced chemical theories, they found the two new isomers.
China’s National Key Basic Research Special Funds, National Natural Science Foundation of China and the U.S. National Science Foundation funded this research.
