Ab initio study of Transition metal nitride clusters-(ZnN) n n= 1-4 (original) (raw)
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International Journal of Quantum Chemistry, 2001
Results of a systematic study of the geometry, electronic structure, magnetic, and vibrational properties of small nickel clusters Ni n , with n = 2-6, 8, within the framework of the generalized gradient approximation of the density functional theory are presented in this work. Emphasis is on the increasing number of stable conformers found when the cluster size increases. Some discussion on how the lower vibrational frequencies could help in the experimental elucidation of the ground states is provided. Finally, a comparison between experimental and calculated average magnetic moments per atom is presented.
Density functional theory calculations of small ZnmSn clusters
Journal of Molecular Structure: THEOCHEM, 2001
We have investigated the structural and electronic properties of isolated neutral Zn m S n clusters for m 1 n # 4 by performing density functional theory calculations at B3LYP level. We have obtained the optimum geometries, the electronic structures, and the possible dissociation channels of the clusters considered.
A theoretical study of the structure of Ni clusters (Ni N)
Physical Chemistry Chemical Physics, 2001
The energetics of nickel clusters N \ 2È100) is studied using the embedded-atom method combined with (Ni N , structure optimization through the variable metric/quasi-Newton optimization method. The developed numerical program is fast and enables the determination of the equilibrium conÐguration of clusters unbiased by additional assumptions on the start geometries, restrictions on the symmetry, or bond lengths. For each cluster size we examine the binding energy per atom and identify the so-called magic clusters, i.e. the clusters of particularly high stability. The results are found to be in good agreement with those of available experimental and theoretical investigations.
A Density Functional Study of Structure and Stability of Ni8, Ni8 + and Ni8 − Cluster
Computing Letters, 2005
An extensive theoretical investigation of the nonpolar (101 0) and (112 0) surfaces as well as the polar zinc-terminated ͑0001͒-Zn and oxygen-terminated (0001)-O surfaces of ZnO is presented. Particular attention is given to the convergence properties of various parameters such as basis set, k-point mesh, slab thickness, or relaxation constraints within local-density and generalized-gradient approximation pseudopotential calculations using both plane-wave and mixed-basis sets. The pros and cons of different approaches to deal with the stability problem of the polar surfaces are discussed. Reliable results for the structural relaxations and the energetics of these surfaces are presented and compared to previous theoretical and experimental data, which are also concisely reviewed and commented.
Theoretical study of transition metal oxide clusters (TMnOm) [(TM- Pd, Rh, Ru) and (n, m =1, 2)]
Structural, vibrational and electronic properties of the transition metal oxide clusters (PdO, RhO, and RuO) are calculated to investigate the changes, when an electron is either added or removed from the corresponding neutral clusters by Density functional theory with the B3LYP exchange-correlation functional using LANL2DZ as the basis set. In the first place, geometrical optimization of the nanoclusters have been carried out. In the next step, these optimized geometries are used to calculate the binding energy and HOMO-LUMO gap (band gap) of the clusters. The calculated results tell that the addition of an electron to the neutral clusters induces appreciable structural changes relative to the case when an electron is removed. The changes in vibrational properties can be explained in terms of the variation of the interatomic distances upon removing or adding the electron.
A density functional study of the Ni 5Sn and Ni 6Sn clusters
Journal of Molecular Structure-theochem, 2003
A systematic study of the geometric, electronic, and vibrational properties of the Ni5Sn and Ni6Sn clusters using both the local and the gradient-corrected approximations to the density functional theory is presented in this work. The ionisation potentials and electron affinities are also calculated for the stable neutral clusters. Population analyses are used to investigate charge transfer process within the neutral and ionised clusters. Moreover, the changes in the sp and d populations of the nickel atoms are used to discuss the possible catalytic behaviour of the neutral clusters towards capture and dissociation of dihydrogen. The results are compared with the well-known lack of activity towards the activation of the H–H bond in H2 undergone by Ni–Sn bimetallic catalysts.
First principles results of structural and electronic properties of ZnS clusters
Bulletin of Materials Science, 2012
We present results of the study of Zn n S n (1 ≤ n ≤ 9) clusters, using the density functional formalism and projector augmented wave method within the generalized gradient approximation. Along with the structural and electronic properties, nature of bonding and overall stability of clusters has been studied.
Computational Materials Science, 2002
The ionisation potentials and electron affinities of NinSn clusters, with n=1–4, were investigated within the framework of the local spin density and the generalized gradient approximations of the density functional theory. The change in the geometric parameters of the ionized clusters after geometry and spin multiplicity optimisation is discussed. The electronic charge rearrangement undergone by the atoms in the clusters are also presented and discussed. Finally, a relationship is proposed among the ionisation processes under study and the possible catalytic activity of the NinSn clusters.