Li Lei, Li Hui, Zeng Xiao Cheng
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, USA.
Chem Commun (Camb). 2015 Jun 11;51(46):9535-8. doi: 10.1039/c5cc01316j.
Au18 is a unique gold cluster in that, in the gas phase, two distinct isomers, namely, golden hollow-cage and golden pyramid, can coexist (ACS Nano, 2009, 3, 1225). We perform a Born-Oppenheimer molecular dynamics (BOMD) simulation to confirm the structural stability of the two isomers at ambient temperature. Most importantly, we study the possible structure conversion between the two isomers when they are soft-landed onto a rutile TiO2(110) surface. Our BOMD simulation indicates that the Au18 cluster can undergo a transition from pyramidal to a hollow-cage structure during soft landing onto the rutile TiO2(110) surface at ambient temperature, suggesting the high selectivity of the hollow-cage structure over the pyramidal structure in realistic soft-landing experiments.
金18是一种独特的金团簇，在气相中，两种不同的异构体，即金空心笼状和金金字塔状，可以共存（《美国化学会纳米》，2009年，第3卷，第1225页）。我们进行了玻恩-奥本海默分子动力学（BOMD）模拟，以确认这两种异构体在环境温度下的结构稳定性。最重要的是，我们研究了这两种异构体在软着陆到金红石TiO2(110)表面时可能发生的结构转变。我们的BOMD模拟表明，在环境温度下软着陆到金红石TiO2(110)表面的过程中，金18团簇可以从金字塔结构转变为空心笼状结构，这表明在实际的软着陆实验中，空心笼状结构相对于金字塔结构具有高选择性。
