Structures and absorption optical spectra of silicon cluster Si9 via first-principles calculations
首发时间:2009-12-23
Abstract:Using a finite-difference pseudopotential density-functional theory in real space and Langevin molecular dynamics annealing technique, we perform calculations to determine the ground-state structure of the silicon cluster Si9. It is found that the ground-state structure of Si9 cluster is a distorted capped hexahedron shape with Cs symmetry. And then, we implement the linear response theory within the time-dependent local density-functional formalism (TDLDA) to calculate the corresponding optical absorption spectra. The spectral feature may help to identify isomers and can be used for comparison against future experimental investigations.
keywords: pseudopotential density-functional theory Langevin molecular dynamics annealing technique time-dependent local density-functional formalism silicon cluster
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Structures and absorption optical spectra of silicon cluster Si9 via first-principles calculations
摘要:Using a finite-difference pseudopotential density-functional theory in real space and Langevin molecular dynamics annealing technique, we perform calculations to determine the ground-state structure of the silicon cluster Si9. It is found that the ground-state structure of Si9 cluster is a distorted capped hexahedron shape with Cs symmetry. And then, we implement the linear response theory within the time-dependent local density-functional formalism (TDLDA) to calculate the corresponding optical absorption spectra. The spectral feature may help to identify isomers and can be used for comparison against future experimental investigations.
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Structures and absorption optical spectra of silicon cluster Si9 via first-principles calculations
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