Song Xiaowei, Fagiani Matias R, Gewinner Sandy, Schöllkopf Wieland, Asmis Knut R, Bischoff Florian A, Berger Fabian, Sauer Joachim
Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, 04103, Leipzig, Germany.
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
Chemphyschem. 2017 Apr 19;18(8):868-872. doi: 10.1002/cphc.201700089. Epub 2017 Mar 15.
We use cryogenic ion trap vibrational spectroscopy in combination with density functional theory to probe how the structural variability of alumina manifests itself in the structures of the gas-phase clusters (Al O ) AlO with n=1-6. The infrared photodissociation spectra of the D -tagged complexes, measured in the fingerprint spectral range (400-1200 cm ), are rich in spectral features and start approaching the vibrational spectrum of amorphous alumina particles for n>4. Aided by a genetic algorithm, we find a trend towards the formation of irregular structures for larger n, with the exception of n=4, which exhibits a C ground-state structure. Locating the global minima of the larger systems proves challenging.
我们使用低温离子阱振动光谱结合密度泛函理论,来探究氧化铝的结构变异性如何在气相团簇(AlO)ₙAlO(n = 1 - 6)的结构中体现出来。在指纹光谱范围(400 - 1200 cm⁻¹)测量的D标记配合物的红外光解离光谱具有丰富的光谱特征,并且当n > 4时开始接近非晶态氧化铝颗粒的振动光谱。在遗传算法的辅助下,我们发现除了n = 4呈现C基态结构外,对于较大的n有形成不规则结构的趋势。确定较大体系的全局最小值具有挑战性。