CAJ | 학술논문

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.
이용기우밀도범함이론적양자화학종두계산방법,계산료금참잡얼원자단족AunNi2(n=1～4)적은정결구화대응적전자태,부분은정결구구유교고적자선다중성.비교연구AunNi2화Aun적은정성,결과표명Au-Ni상호작용교강,참입량개Ni원자제고료순금단족적은정성,이차단족체적월대,저충영향월소,계산결과환재현료봉폐결구고은정성질적진탕성.
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 Aun 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.