Department of Physics and Astronomy, Box 516, 751 20 Uppsala, Sweden.
J Chem Phys. 2011 Mar 28;134(12):124507. doi: 10.1063/1.3570576.
The free neutral nanoscale NaCl clusters have been produced in a beam and studied with x-ray photoelectron spectroscopy. High resolution spectra simultaneously containing cluster and molecular-monomer, featuring in both the valence and core-level Na 2p and Cl 2p regions, have been obtained. Cluster-level energy shifts of around 3 eV toward lower binding energy for Na 2p and ≈1 eV toward higher binding energy for Cl 2p relative to the monomer levels have been unambiguously established. To rationalize the core-level energy shifts of the nanoscale NaCl clusters, the ionic model taking into account all charge-charge and polarization interactions has been developed and implemented. A satisfactory agreement between the experimental and model results has been obtained. The model calculations have also shed additional light on the size- and site-specific cluster responses.
游离中性纳米级 NaCl 团簇已通过光束产生，并通过 X 射线光电子能谱进行研究。已获得同时包含团簇和分子单体的高分辨率光谱，其在价和芯能级 Na 2p 和 Cl 2p 区域均有特征。与单体能级相比，Na 2p 的结合能约向低能移动 3 eV，Cl 2p 的结合能约向高能移动 1 eV，已明确确立了团簇能级的能量位移。为了使纳米级 NaCl 团簇的芯能级能量位移合理化，已开发并实施了考虑所有电荷-电荷和极化相互作用的离子模型。已获得实验和模型结果之间的令人满意的一致性。模型计算还进一步揭示了尺寸和位置特定的团簇响应。
