Structure of Au8: planar or nonplanar?
We have studied the structures and stabilities of Au6 and Au8 at the density-functional theory (DFT) and ab initio correlated levels of theory. For Au8, our ab initio calculations predict the lowest Au8 isomer to be planar, in line with the DFT calculations.
Han
Young-Kyu
YK
Computational Chemistry Laboratory, Corporate R&D, LG Chem Ltd., Research Park, Daejeon, 305-380, Korea. ykhan@lgchem.com