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HPCwire >> Off the Wire

May 19, 2006

Supercomputer Helps Find Nanoscale Gold Structures

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University of Nebraska-Lincoln (UNL) chemistry professor Xiao Cheng Zeng and colleagues reported in this week's Proceedings of the National Academy of Sciences' online edition that they have found evidence of the first free-standing hollow cage structure composed of clusters of pure metal atoms, which they've dubbed golden hollow cages.

These structures, many of which look somewhat like bird cages, can host an atom inside. Scientists might someday be able to harness these truly tiny cages to carry useful guest atoms for medical or industrial purposes.

"I'm excited by this discovery. These are the first metal hollow cages," Zeng said. "No one expected the cage structure. It was a shocking surprise."

Zeng, Ameritas University Professor of Chemistry, studies clusters of atoms and other materials in the growing field of nanomaterials science, the study of materials at the smallest scale. For perspective, a nanometer is one billionth of a meter or a few millionth the size of a human hair.

"The holy grail of cluster science is studying these clusters from smallest, or infant, to largest, or adult, from cluster to bulk," Zeng said.

Scientists elsewhere had determined that smaller, or infant, gold clusters with fewer than 14 atoms are generally flat, or pancake-shaped, and that clusters with 19 or 20 atoms are considered adults because they share the pyramidal shape of the bulk gold found in jewelry. The structures for the intermediate-, or adolescent-, sized gold clusters containing 15, 16, 17 or 18 atoms were unclear until Zeng's group launched their quantum chemistry search last year.

"We just wanted to fill in the missing information to determine when these structures start looking like adults or the bulk metal," he said. Scientists speculated a gradual evolution in the structures as gold clusters grew larger - from pancake to larger pancakes to pyramids, from 14 to 20 atoms.

"Nobody expected hollow cages in between," he said.

Scientifically, the discovery is exciting, Zeng said, but it also has practical potential. Since the cages are hollow and have room for an atom, they could be used to deliver useful materials. For example, they might ferry a drug in the human blood stream or serve as a diagnostic tool. Such small particles also might be used as catalysts in generating hydrogen fuel or speed other chemical processes

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