On the Structure of Atomic Clusters: Selection of Calculation Methods to Match Mass Spectra

Abstract:

Studying atomic clusters, their chemical composition can be find by time-of-flight mass spectroscopy even for a miserable quantity of the sample, while their structure determination requires either their production in enough quantity that can be problematic for new substances, or usage of quantum chemical calculations otherwise. However, the result of the calculations depends on the method used. It is suggested in this report to use a correlation between the abundances of the clusters in the mass spectrum and their calculated binding energies as a criterion for selection of an appropriate calculation method. This approach is applied for the case of (ZnO)_n and (ZnS)_n clusters of n = 12 and 13.

• Periodical: Advanced Materials Research (Volume 1117)
• Pages: 26-30
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1117.26
• Online since: July 2015
• Authors: Andriy Dmytruk*
• Keywords: Abundance, Atomic Cluster, Binding Energy, Density Functional Theory, Hartree-Fock, Quantum Chemical Calculation, Semiempirical, Time-of-Flight Mass Spectroscopy

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