论文部分内容阅读
采用密度泛函理论对Cu n和Cu n-1Ni(n=3-14)团簇的结构及稳定性进行研究.结果证明Cu n(n=3-14)团簇的基态不是密实结构而是类似双平面的构型;计算表明:Ni掺杂增加了铜团簇的稳定性,Cu n Ni(n=2-13)团簇的最稳态结构与单质铜团簇不同而是以形成二十面体为基础的密实结构,Ni原子趋于和尽量多的Cu原子成键而最终陷入笼状团簇的中心;偶数个粒子的团簇具有相对高的稳定性,尤其Cu3Ni,Cu7Ni和Cu9Ni;陷入笼状团簇内部的Ni原子带正电,使得位于表面的Cu原子带负电,从而增加了由这种团簇构成的材料的化学稳定性,如耐腐蚀性等.
The structure and stability of Cu n and Cu n-1 Ni (n = 3-14) clusters were studied by using density functional theory. The results show that the ground state of Cu n (n = 3-14) clusters is not compact The results show that Ni doping increases the stability of copper clusters. The most stable structure of Cu n Ni (n = 2-13) clusters is different from that of Cu clusters. The decayed solid structure of Ni3 + and Ni3 + in Cu3Ni, Cu7Ni and Cu9Ni, Ni atoms tend to bond with as many Cu atoms as possible and eventually fall into the center of cage clusters. The clusters of even particles have relatively high stability, especially Cu3Ni, Cu7Ni and Cu9Ni. The Ni atoms entrapped in the cage clusters are positively charged, which negatively charges the Cu atoms on the surface, thereby increasing the chemical stability of the material made of such clusters, such as corrosion resistance.