Study On The Structures And Properties Of Chromium-doped Silicon Clusters With CcCA Method

Silicon is one of the most important semiconductor materials in the modernindustry. However, pure silicon clusters are chemically reactive and thus areunsuitable for building block of self-assembly materials. It is found that transitionmetal atom-doped silicon clusters may not only stabilize these complexes but alsomake them serving as the building blocks of new functional assembled materials.Thus, the study of transition metal-doped silicon has been the focus of manyresearch teams.Ground state structures and energies of neutral and charged CrSin(n=1-6)clusters are studied with different spin-multiplicity employing correlation consistentComposite Approach (ccCA)in this paper. The ground state structures werereported. The electronic affinities were evaluated and compared with effectiveexperimental values reported in the literature. The results indicated that ccCA isreasonable to compute CrSin(n=1-6) clusters and the results are reliable. Theprevious photoelectron spectra for CrSi3-and CrSi4-were reassigned in terms of theccCA results and measured the electron affinities to2.63eV and1.80eV, respectively.Additionally, the fracture energy of chromium atom has been calculated, we alsodiscuss their reliability. Finally, the growth patterns of the clusters has beendiscussed briefly in this paper.