Variation of the Ni-Ni Binding Energy with the Cluster Size and Spin Multiplicity

Shamkhali, Amir. N. and Parsafar, G. A. Variation of the Ni-Ni Binding Energy with the Cluster Size and Spin Multiplicity. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

The electronic and geometrical structure of transition metal clusters are still a largely unexplored area of cluster chemistry, due to the well-known methodological and computational difficulties of the d-electron elements. In order to elucidate the electronic mechanisms underlying the cluster stability, the following basic questions should be answered: (i) what role do the d electrons play in metal-metal bond formation? (ii) to what extent are the d states localized on atoms? and (iii) what is the mechanism governing the appearance of magnetism in the transition metal clusters1? In this work we shall consider Nin clusters with (n = 4 to 8) using Density Functional Theory (DFT) calculations. The first step of this calculation is to find an appropriate Correlation-Exchange (XC) functional using suitable basis set which gives reasonable results for the structural properties of the clusters. In order to achieve this XC functional, we may test several XC functionals for the optimization calculations. However this is clear that such calculations are time consuming and has a high computational cost. Therefore in order to overcome this problem, we may perform this test for smaller clusters. There are many experimental data for the nickel dimmer which give us a good measure to examine various XC functionals. First, we optimize the structure and calculate the vibrational frequency of Ni dimmer and compare the results with experimental data. Then, we select an appropriate XC functional to optimize the larger clusters and compare the results for different spin multiplicities for each cluster.

Item Type: Conference or Workshop Item (Paper)
Persian Title: Variation of the Ni-Ni Binding Energy with the Cluster Size and Spin Multiplicity
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 04:07
Last Modified: 17 Jun 2019 04:07
URI: http://repository.uma.ac.ir/id/eprint/6766

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