Transition Metal Doped Aluminum Clusters: An Account of Spin

Abstract

The influence of spin on the properties of small sized transition metal doped aluminum clusters are investigated in the framework of density functional theory (DFT). Detailed analysis on minimum spin doped aluminum clusters has shown prominent indication of odd−even oscillation in various calculated properties, supporting the presence of jellium shell structures within them. However, optimized high spin ground state counterparts, on the other hand, show rather smooth trends consistent with the properties of bulk materials. Resemblance to the bulk transition metals is further reflected in the gradual declining trends of heat of adsorption of CO 2 molecule on cluster surface by sequentially changing the dopant atom from scandium to zinc. All the observations are also compared and found to be consistent with the earlier theoretical and experimental findings as obtained in the current literature. The similarities in the properties between atomic clusters and the bulk material is of utter importance and indeed precious considering the promising influence of the acquired information in understanding the process of evolution of nanoparticles from constituent atoms.

First principles study on small ZrAln and HfAln clusters: Structural, stability, electronic states and CO2 adsorption

“…We have computed the thermodynamic data of the adsorption of CO 2 Table -III which depicts that the HfAl 6 cluster has highest exothermicity compared to the other Hf and Zr doped Al n clusters. It is interesting to note that the exothermicity for HfAl 6 is even higher than the Sc and Ti doped aluminum clusters 7 . Furthermore, one can observe that in all cases the angle of CO 2 is changed and the bond length between CO 2 and cluster is increased as observed in the case of other transition metal doped Al n clusters.…”

“…Very recently, the influence of spin on the properties of small sized transition metal doped aluminum clusters using DFT is reported 7 . Their low spin doped aluminum clusters show the odd even oscillation in various calculated properties in the line of jellium shell structures in contrast to the high spin case which show smooth variation in the properties.…”

“…In recent years great deal of attention is devoted to clusters due to their fundamental concept of electronic and geometrical stability and potential application in variety of fields such as catalytic activities, hydrogen storage 1 -4 , formation of metallic glasses 5,6 and most importantly alternate building blocks of materials in the form of super atoms 7 . Among the variety of clusters, binary metallic clusters have much attention due to their wide range of tailoring properties about its size, shape and chemical composition 8 -12 .…”

Structure, stability, absorption spectra and aromaticity of the singly and doubly silicon doped aluminum clusters AlnSim0/+ with n = 3–16 and m = 1, 2

“…High spin ground state isomers show more smooth trends similar to the bulk materials. 26 Geometrical and electronic structures as well as physical and chemical properties of Al clusters doped by various common nonmetal dopants have also abundantly been investigated. [27][28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45] Interaction of hydrogen molecules with Al n Rh 2 + with n ¼ 10-13 clusters was recently studied by mass spectrometry and infrared multiple photon dissociation (IRMPD) spectroscopy.…”

Density-Functional Study of Structural and Electronic Properties of the ZrnAl±m Clusters

“…Due to these special properties of TM Zr clusters, a number of research groups have been striving to investigate the geometrical structures and electronic properties for X-doped (X = metals) zirconium and the pure zirconium clusters recently. (Zhao et al, 2009), (Wang, 2006), (Sengupta et al, 2016), (Yang et al, 2008). (Lekka, 2010) investigated the bonding characteristics and mechanical properties of Cu-Zr and Cu-Zr-Al clusters by density functional theory (DFT), they found the most abundant microstructural units on the Cu 60 Zr 40 cluster.…”