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Showing 1 to 8 of 8 for “"silicon clusters"”.
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Electronic Properties of Transition Metal Doped Silicon Clusters
… Anregung und die direkte Photoionisation eines Clusters getrennt betrachtet werden. Erstmalig werden experimentelle Indizien für die vorhergesagte hohe Symmetrie von VSi16+ [1, 2] gezeigt. Untersuchungen an diesem Siliziumkäfig mit Titan und Chrom als Dotieratom zeigen, dass die Dotierung einen …
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Study of electronic structures of carbon and silicon clusters
… the last two decades the research on carbon and silicon has received a strong impulse since two discoveries have multiplied the perspectives of applications: <br>- The existence of pure carbon molecules in the form of hollow cages with highly symmetric structure – fullerenes. <br>- The …
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Electronic and Optical Properties of Silicon Based Semiconductors With Reduced Dimension: A Theoretical Study
In this work, we have successfully studied silicon surface, phosphorus delta-doped silicon, and Hydrogen passivated silicon clusters. To study the systems efficiently, we have developed planar Wannier formula with envelope functions, and GWA formula in symmetrized plane-wave basis. The formulas are …
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Nonlinear optical properties of nano structures
… communication systems. These semiconductor nanoclusters, in the range of 1-100nm are hosted in a dielectric material and are considered as a particular example of Conditional Artificial Dielectric (CAD). It has been reported that the dielectric properties of such materials will be greatly …
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Quantum Monte Carlo methods for molecular systems: New developments and applications
… correlation is important, (iii) investigate new silicon clusters which may generate unique materials, (iv) determine the most stable C$\sb{10}$ and C$\sb{20}$ clusters, (v) achieve kcal/mol accuracy for molecular reactions, and (vi) develop the QMC methodology by improving the QMC trial …
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Quantum Monte Carlo methods for molecular systems: New developments and applications
… correlation is important, (iii) investigate new silicon clusters which may generate unique materials, (iv) determine the most stable C10 and C2o clusters, (v) achieve kcal/mol accuracy for molecular reactions, and (vi) develop the QMC methodology by improving the QMC trial functions. In order to …
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Simulations of silicon-graphene anodes using machine-learning-based interatomic potentials
Silicon-based anodes hold great promise for next-generation lithium-ion batteries (LIBs) due to their high energy density. However, their practical application is hindered by significant volume changes during cycling, leading to numerous issues, such as mechanical degradation and capacity fading. …