Abstract:To investigate the effect of oxygen atom on the geometrical structures, electronic, and magnetic properties of small terbium clusters, we carried out the first-principles calculations on TbnO (n = 1-14) clusters. The capping of an oxygen atom on one trigonal-facet of Tbn structures is always favored energetically, which can significantly improve the structural stability. The far-infrared vibrational spectroscopies are found to be different from those of corresponding bare clusters, providing a distinct signal … Show more
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