Author:
Ge Gui-Xian ,Yan Hong-Xia ,Jing Qun ,Zhang Jian-Jun ,
Abstract
Geometric structures of Aun Sc3 (n=1—7) clusters are optimized by using the generalized gradient approximation (GGA) density functional theory. Energy, vibrational frequency and electronic properties have been calculated. The 3D structure of AunSc appears earlier than that of Aun. The triangle bipyramid structure of Au2Sc3 is a building block for larger AunSc3 of n≤7. Furthermore, the investigation on the second-order difference shows that the clusters with even Au atoms have enhanced stabilities, which may be due to the electron shell effects.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Reference26 articles.
1. Wang H Y, Li C Y, Tang Y J, Zhu Z H 2004 Chin. Phys. 13 677
2. Man H P, Wang H Y, Ni Y, Xu G L, Ma M Z, Zhu Z H, Tang Y J 2004 Acta Phys. Sin. 53 1766 (in Chinese) [毛华平、王红艳、倪 羽、徐国亮、马美仲、朱正和、唐永建 2004 物理学报 53 1766]
3. Li X B, Wang H Y, Tang Y J, Xu G L, Man H P, Li Z Y, Zhu Z H 2004 Chin. J. Atom. Mol. Phys. 21 388 (in Chinese) [李喜波、王红艳、唐永建、徐国亮、毛华平、李朝阳、朱正和 2004 原子与分子物理学报 21 388]
4. Bouwen W, Vanhoutte F, Despa F, Bouckaert S, Neukermans S, Kuhn L T, Weidele H, Lievens P, Silverans R E 1999 Chem. Phys. Lett. 314 227
5. Sanchez A, Abbet S, Heiz U, Schneider W D, Hakkinen H, Barnett R N, Landman U 1999 J. Phys. Chem. A 103 9573
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