Structures, stabilities and ionization potentials of Na(H2O) n and Na(NH3)n (n= 1–6) clusters. An ab initio MO study

✍ Scribed by Kenro Hashimoto; Shaoren He; Keiji Morokuma

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 672 KB
• Volume: 206
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)85555-3

✦ Synopsis

The structure and stability of Na(H,O),, and Na(NH,). (n= 1-6) have been calculated at the HF/3-21G level. For n24 Na(HIO), is a surface complex, where Na atom tends to be situated on the surface of (H,O), cluster. Na(NI-$), is an inclusion complex where Na is surrounded by NH3 molecules. Water-water hydrogen bonds play an essential role in stabilizing Na(H*O),, whereas stabilization by Na-N bond formation is more important for Na(NH),. Calculated ionization potentials a~ functions of n can reproduce qualitatively the experimentally found different trends between Na(HIO). and Na( NHs)., which are related to the above-mentioned different structural features.