Abstract
Combining the full-potential linear–muffin–tin–orbital molecular-dynamics (FP-LMTO-MD) and the Amsterdam Density Functional (ADF) with TZ2P basis set in conjunction with self-consistent-field (SCF), we have studied the geometric features and stabilities of the SinO (n=14-18) clusters.. The total binding energy Etot, gap of HOMO (highest-occupied molecular orbital)-LUMO (lowest-unoccupied molecular orbital) Eg, dipole moment μ and total constant volume heat capacity Cv(tot) were also calculated. The results show that the one dopant oxygen atom tends to occupy the edge or the surface position in the middle size silicon clusters (Sin, n=14-18). To further understanding the evolutionary tendency of the physical characteristics for the Si-O clusters with different composition, the Si10-mOm (m=1-8) clusters were also studied using the same methods. It was found that the structures of the Si10-mOm (m=1-8) clusters evolve from compact three dimensions to chain-like with increasing of the O proportion. The binding energy curve of Si10-mOm clusters with different m shows a dip at m=6, which suggests that an optimal proportion of O and Si atoms may exist in the Si10-mOm(m=1-8) clusters.
Highlights
Silicon and its oxides are important materials because of their wide application potential, such as light-emitting materia, [1,2,3] solar energy [4] and catalyst [5]
We investigated one oxygen atom adsorption on the middle size silicon clusters (Sin, n=14-18) and the Si10-mOm (m=1-8) clusters using combination of the FP-LMTO-MD and Amsterdam Density Functional (ADF) program
We choose the three lowest energy structures of each Si-O clusters in two types as candidates and re-optimize these selected structures by using the ADF program [26] version (2007.01) with TZ2P [29] basis set in conjunction with self-consistent -field (SCF)
Summary
Silicon and its oxides are important materials because of their wide application potential, such as light-emitting materia, [1,2,3] solar energy [4] and catalyst [5]. Based on the quantum-mechanical calculations, Zhang et al [10] studied the O-ratio-dependent features of the SimOn (m,n=1-8) clusters. They found that energetically the most favorable small Si-O clusters have O atomic ratios at about 0.6. We studied oxygen molecule and one O atom adsorption on Sin (n
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