Structure and stability of neutral and cationic AlnO clusters

• 来源期刊: 中国物理（英文版）
• 关键词: AlnO clusters geometric configuration ionization potentials stability
• 年，卷（期）: 2007,（4）
• 页码范围: 1014-1019
• 页数: 6页
• 语种: 英文

摘要

In this paper various structural possibilities for AlnO neutral and cationic isomers were investigated by using the B3LYP/6-311G(3df) method. Calculations of this paper predicted the existence of a number of previously unknown isomers. The stabilities of the AlnO (n = 2-7) clusters with even n are greater than those with odd n, however the stabilities of cationic ions have the opposite odd-even alternation. The mass spectra observations of Al17O and Al19O ions support our theoretical predictions on their stabilities.