Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.
Phys Chem Chem Phys. 2012 Feb 28;14(8):2849-56. doi: 10.1039/c2cp23432g. Epub 2012 Jan 17.
Structural information for neutral magnesium oxide clusters has been obtained by a comparison of their experimental vibrational spectra with predictions from theory. (MgO)(n) clusters with n = 3-16 have been studied in the gas phase with a tunable IR-UV two-color ionization scheme and size-selective infrared spectra have been measured. These IR spectra are compared to the calculated spectra of the global minimum structures predicted by a hybrid ab initio genetic algorithm. The comparison shows clear evidence that clusters of the composition (MgO)(3k) (k = 1-5) form hexagonal tubes, which confirm previous theoretical predictions. For the intermediate sizes (n≠ 3k) cage-like structures containing hexagonal (MgO)(3) rings are identified. Except for the cubic (MgO)(4) no evidence for bulk like structures is found.
通过将中性氧化镁团簇的实验振动光谱与理论预测进行比较，获得了其结构信息。使用可调谐红外-紫外双色电离方案研究了气相中的（MgO）（n）团簇，并且测量了尺寸选择性的红外光谱。将这些 IR 光谱与通过混合从头算遗传算法预测的全局最小结构的计算光谱进行了比较。比较结果清楚地表明，组成（MgO）（3k）（k = 1-5）的团簇形成六方管，这证实了先前的理论预测。对于中间尺寸（n≠3k），鉴定出包含六方（MgO）（3）环的笼状结构。除了立方（MgO）（4），没有发现类似块状结构的证据。
