Study on structures and electron affinities of small potassium–silicon clusters Si n K (n = 2–8) and their anions with Gaussian-3 theory
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The neutral Si n K (n = 2–8) clusters and their anions have been systematically studied by means of the higher level of Gaussian-3 schemes. Equilibrium geometries and electron affinities have been calculated and are discussed for each considered size. For neutral Si n K clusters, the ground state structure is found to be “attaching structure”, in which the K atom is bound to Si n clusters. The most stable isomer for their anions, however, is found to be “substitutional structures”, which is derived from Si(n+1) by replacing the Si atom with a K. The dissociation energies of K atom from the lowest energy structures of Si n K have also been estimated to examine relative stabilities.
KeywordsSinK Structures Electron affinities Dissociation energies G3 theory
This work has been financially supported by a research grant (Grant No. NJ05052) administered by the Science and Research Foundation of Higher Education of Inner Mongolia and by the NCET Grant (Grant No. NCET-06-0267) from the Ministry of Education of the People’s Republic of China.
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