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- W2058144025 abstract "The molecular structures of ${mathrm{Si}}_{29}{mathrm{H}}_{24}$, ${mathrm{Si}}_{29}{mathrm{H}}_{36}$, and ${mathrm{Si}}_{35}{mathrm{H}}_{36}$ clusters in the ground state as well as in the lowest singlet and triplet excited states have been studied at the density-functional theory level using the first-order linear-response-theory approach for the singlet excited state. Structural changes compared to the ground state due to Franck-Condon relaxation of the singlet excited state are small, whereas optimization of the lowest triplet state is found to result in a dissociation of a $mathrm{Si}mathrm{Si}$ bond. The electronic excitation spectra up to $5phantom{rule{0.3em}{0ex}}mathrm{eV}$ for the ground-state and excited-state structures of the silicon nanoclusters are also reported. The obtained Franck-Condon shift for the first excited state of ${mathrm{Si}}_{29}{mathrm{H}}_{36}$ is $0.70phantom{rule{0.3em}{0ex}}mathrm{eV}$, yielding a luminescence energy of $3.14phantom{rule{0.3em}{0ex}}mathrm{eV}$ which is in good agreement with experimental data. The Franck-Condon shifts for ${mathrm{Si}}_{29}{mathrm{H}}_{24}$ and ${mathrm{Si}}_{35}{mathrm{H}}_{36}$ are found to be 1.17 and $1.67phantom{rule{0.3em}{0ex}}mathrm{eV}$, yielding emission energies of 1.57 and $2.03phantom{rule{0.3em}{0ex}}mathrm{eV}$, respectively, which are significantly smaller than the experimental value of about $3phantom{rule{0.3em}{0ex}}mathrm{eV}$. Thus, the present study supports the notion that the silicon nanoclusters fabricated through electrochemical etching consist of 29 Si atoms surrounded by 36 hydrogen atoms." @default.
- W2058144025 created "2016-06-24" @default.
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- W2058144025 date "2005-08-08" @default.
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- W2058144025 title "Density-functional studies of excited states of silicon nanoclusters" @default.
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- W2058144025 doi "https://doi.org/10.1103/physrevb.72.085424" @default.
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