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Researchers discover boron buckyball; possible potential for hydrogen storage

14 July 2014

Researchers from Brown University, Shanxi University and Tsinghua University in China have shown that a cluster of 40 boron atoms forms a hollow molecular cage similar to a carbon buckyball. It’s the first experimental evidence that a boron cage structure—previously only a matter of speculation—does indeed exist. A paper describing the molecule, which the researchers named “borospherene”, is published in Nature Chemistry.

Earlier this year, Lai-Sheng Wang, professor of chemistry at Brown (co-author of the new paper) and his colleagues reported evidence that a cluster made of 36 boron atoms (B36) forms a symmetrical, one-atom thick disc with a perfect hexagonal hole in the middle. They called this “borophene”.

Wang’s preliminary work also suggested that there was also something special about boron clusters with 40 atoms. They seemed to be abnormally stable compared to other boron clusters. Figuring out what that 40-atom cluster actually looks like required a combination of experimental work and modeling using high-powered supercomputers.

Buckyballs
Carbon buckyballs are made of 60 carbon atoms arranged in pentagons and hexagons to form a sphere—like a soccer ball. Their discovery in 1985 was soon followed by discoveries of other hollow carbon structures including carbon nanotubes. The discovery of the one-atom-thick sheet called graphene followed shortly after.
After buckyballs, scientists wondered if other elements might form these odd hollow structures. One candidate was boron, carbon’s neighbor on the periodic table. But because boron has one less electron than carbon, it can’t form the same 60-atom structure found in the buckyball. The missing electrons would cause the cluster to collapse on itself. If a boron cage existed, it would have to have a different number of atoms.

On the computer, Wang’s colleagues modeled more than 10,000 possible arrangements of 40 boron atoms bonded to each other. The computer simulations estimate not only the shapes of the structures, but also estimate the electron binding energy for each structure—a measure of how tightly a molecule holds its electrons. The spectrum of binding energies serves as a unique fingerprint of each potential structure.

The next step was to test the actual binding energies of boron clusters in the lab to see if they match any of the theoretical structures generated by the computer. To do that, Wang and his colleagues used a technique called photoelectron spectroscopy.

Bulk boron is lased to create a vapor of boron atoms. A jet of helium then freezes the vapor into tiny clusters of atoms. The clusters of 40 atoms were isolated by weight then hit with a second laser, which knocked an electron out of the cluster. The ejected electron flies down a long tube Wang calls his “electron racetrack.” The speed at which the electrons fly down the racetrack is used to determine the cluster’s electron binding energy spectrum—its structural fingerprint.

The experiments showed that 40-atom-clusters form two structures with distinct binding spectra. Those spectra turned out to be a dead-on match with the spectra for two structures generated by the computer models. One was a semi-flat molecule and the other was the buckyball-like spherical cage.

The experimental sighting of a binding spectrum that matched our models was of paramount importance. The experiment gives us these very specific signatures, and those signatures fit our models.

—Lai-Sheng Wang

76026_web
Researchers have shown that clusters of 40 boron atoms form a molecular cage similar to the carbon buckyball. This is the first experimental evidence that such a boron cage structure exists. Credit: Wang lab / Brown University. Click to enlarge.

The borospherene molecule isn’t quite as spherical as its carbon cousin. Rather than a series of five- and six-membered rings formed by carbon, borospherene consists of 48 triangles, four seven-sided rings and two six-membered rings. Several atoms stick out a bit from the others, making the surface of borospherene somewhat less smooth than a buckyball.

As for possible uses for borospherene, it’s a little too early to tell, Wang says. One possibility, he notes, could be hydrogen storage. Because of the electron deficiency of boron, borospherene would likely bond well with hydrogen. So tiny boron cages could serve as safe houses for hydrogen molecules.

The theoretical modeling was done with a group led by Prof. Si-Dian Li from Shanxi University and a group led by Prof. Jun Li from Tsinghua University. The work was supported by the US National Science Foundation (CHE-1263745) and the National Natural Science Foundation of China.

Resources

  • Hua-Jin Zhai, Ya-Fan Zhao, Wei-Li Li, Qiang Chen, Hui Bai, Han-Shi Hu, Zachary A. Piazza, Wen-Juan Tian, Hai-Gang Lu, Yan-Bo Wu, Yue-Wen Mu, Guang-Feng Wei, Zhi-Pan Liu, Jun Li, Si-Dian Li & Lai-Sheng Wang (2014) “Observation of an all-boron fullerene,” Nature Chemistry doi: 10.1038/nchem.1999

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