Theoretical Study of small Kn (n8) Clusters

Emigdio Chvez1,2, Luis Padilla-Campos3 1 Catalan Institute of Nanotechnology CIN 2 (ICN-CSIC), Campus Universitat Autnoma de Barcelona, Bellaterra 08193, Spain. 2 Departamento de Fsica, Facultad de Ciencias, Universidad Catlica del Norte. Casilla 1280, Antofagasta, Chile. 3 Departamento de Qumica, Facultad de Ciencias Bsicas, Universidad de Antofagasta, Casilla 170, Antofagasta, Chile Corresponding author: emigdio.chavez@icn.cat

Introduction Clusters are small groups of atoms between a few to thousands of them. The investigation of ligand-free atomic cluster permits understands the transition from single atoms to a macroscopic particle. Moreover the study of metallic clusters draws a theoretical and experimental interesting due to their potential applications during catalysis process and numerous chemical transformations1. Goals The aim of this work is to study the stability, geometry and spectroscopical properties of small Kn and Kn+ clusters and compare with experimental and theoretical results. Methodology A theoretical study of Kn clusters has been done using methods that work within the frame of density functional theory (DFT). The system energy was calculated by solving the KohnSham equations in an atomic basis set formed by Gaussian functions. A hybrid type B3LYP2-4 exchange correlation functional was used. This functional consists of Hartree-Fock exchange mixing, calculated with Kohn-Sham orbital, and the B88 exchange functional plus the LYP correlation functional. We used the New Stuttgart pseudopotential5 with the corresponding basis set. The pseudo-potential replaces 10 core electrons, thus, nine valence electrons are considered. All geometries were fully optimized without symmetry restrictions. The calculations were done using the Gaussian 98 program6. Conclusions In this work we present results showing that: The isomers shapes are in general planar for Kn and Kn+, with n 6, respectively. For n > 6 all the isomers are tridimensional. The bond distances in Kn+ (except n=3) are longer than Kn, because the structure tries to separate the ions so that the energy of the cluster is always minimized. We find differences in the frequencies of Raman spectrum for both clusters, but in general all the vibrational modes are the same. Acknowledgement ?
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