Density Functional Study Of Al_nPd_m(n=1-10,m=1,2) And Cu_nZr(n=1-12) Alloy Clusters

In the past decades,the research work of clusters has gradually begun to develop from a single unitary to binary and multivariate mixed clusters.In particular,more efforts have been devoted to binary bimetallic clusters.By adding another element in a pure cluster,the interaction of the two components results in the doping cluster as composite entities,not only mimicking some of the properties of this element,but also retaining some of its own nature.For example,appropriate doping can increase the stability of the cluster,resulting in unusual optical,electronic,magnetic and catalytic properties.This regulation provides a wide space for the preparation of optical,catalytic and magnetic materials with special functions.In this paper,the structure and properties of Al_nPd_m?n=1-10,m=1,2?and Cu_nZr?n=1-12?alloy clusters are studied by using density functional theory.The main results are as follows:?1?For Al_n Pd_m?n=1-10,m=1,2?clusters,most of them are 3D structures,all the Pd atoms occupy the surface position of Al_nPd_m system,and most of Al_nPd₂ clusters can be obtained by adding one Al atom to the ground state structures of Al_n-1Pd₂ cluster.The stabilities analysis shows that the stabilities of Al₃Pd_m and Al₇Pd_m clusters are relatively higher than their adjacent clusters.In the Al_nPd_m clusters,charges are obviously transferred from Al atoms to Pd atoms caused strong spd hybridization.The polarizability calculations show that the nuclear and electron clouds of these clusters are easily affected by the external field,and the nonlinear optical effect are enhanced as the cluster size increases.?2?The Cu_nZr?n=1-12?clusters are performed by using B3P86/LanL2DZ calculations.The results show that the incorporation of Zr atoms changes the configuration of the pure copper clusters,and the Zr atoms are mostly located at the positions where Cu atoms bond with each other.The stabilities analysis shows that Cu_n Zr?n=3,6,8,10,12?clusters have higher stability than neighboring clusters.Vertical ionization energy?VIP?,vertical affinity?VEA?and chemical hardness???calculations show that the Cu_nZr system can easily obtain electrons,and the reactivities of Cu_nZr and Cu_n are not significantly different.The charges of Cu_nZr?n=1-12?cluster transfer between the Cu atom and the Zr atom,which strengthen the interaction of Cu-Zr.The analysis of the magnetic properties shows that,the magnetic moments of Cu₈Zr,Cu₁₀Zr and Cu₁₂Zr clusters are zero because all their electrons are in pairs in the molecular orbitals.For other Cu_nZr clusters,the 4d orbitals of zirconium atoms are the main origin for the cluster magnetism.The polarizability results show that,the interactions between the atoms in the Cu_nZr?n=1-12?clusters are enhanced with the increase of the cluster size and their electronic structures tend to be compact.It is hoped that this work could offer some guidance for the synthesis and application of optical and magnetic functional materials.