金团簇掺杂镍原子的量子化学研究(英文)

Quantum-chemical study of nickel-doped gold clusters

利用基于密度泛函理论的量子化学从头计算方法，计算了金掺杂镍原子团簇AunNi2（n=1～4）的稳定结构和对应的电子态，部分稳定结构具有较高的自旋多重性．比较研究AunNi2和Aun的稳定性，结果表明Au—Ni相互作用较强，掺入两个Ni原子提高了纯金团簇的稳定性，而且团簇体积越大，这种影响越小，计算结果还再现了封闭结构高稳定性质的振荡性．

Ab initio method based on density-functional theory has been used to investigate the possible stable geometrical configurations of the lowest-lying isomers of nickel-doped gold clusters, AunNi2（ n = 1-4）. Several low-lying isomers were determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of Ni-doped Aun clusters is compared to that of pure Aun clusters. Our results show that the gold-nickel interaction is strong enough to improve the cluster stability, and indicate that the larger the Au, cluster is, smaller the distortions by the two Ni atoms are. The oscillatory behavior due to the larger stabilities for clusters of closed-shell configurations is also clearly reproduced.