First-principles calculations for titanium monoxide clusters TinO(n=1-9)

• 来源期刊: 中国物理B（英文版）
• 关键词: TinO clusters density functional theory stability magnetic moment
• 年，卷（期）: 2008,（9）
• 页码范围: 3336-3342
• 页数: 7页
• 语种: 英文

摘要

Based on the density-functional theory,this paper studies the geometric and magnetic properties of TinO(n=l-9)clusters.The resulting geometries show that the oxygen atom remains on the surface of clusters and does not change the geometry of Tin significantly.The binding energy,second-order energy differences with the size of clusters show that Ti7O cluster is endowed with special stability.The stability of TinO clusters is vahdated by the recent time-of-flight mass spectra.The total magnetic moments for TinO clusters with n=1-4,8-9 are constant with 2 and drop to zero at n=5-7.The local magnetic moment and charge partition of each atom,and the density of states are discussed.The magnetic moment of the TinO is clearly dominated by the localized 3d electrons of Ti atoms while the oxygen atom contributes a very small amount of spin in TinO clusters.