학술논문
Study on structures and electron affinities of small potassium–silicon clusters Si n K ( n = 2–8) and their anions with Gaussian-3 theory.
Document Type
Article
Author
Source
Subject
*ELECTRONS
*POTASSIUM
*SILICON
*GAUSSIAN processes
*PHYSICAL & theoretical chemistry
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Language
ISSN
1432-881X
Abstract
The neutral Si nK ( 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 nK 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 nK have also been estimated to examine relative stabilities. [ABSTRACT FROM AUTHOR]