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The impact of electron correlations on the energetics and stability of silicon nanoclusters

Name
Nikita
Surname
Matsko
Scientific organization
MIPT
Academic degree
Ph.D.
Position
research fellow
Scientific discipline
Physics & Astronomy
Topic
The impact of electron correlations on the energetics and stability of silicon nanoclusters
Abstract
Prediction of stable nanocluster structure is often hampered by the existence of many isomer configurations. This fact attaches additional importance to many-electron effects beyond DFT, because their contributions can change a subtle energy order of competitive structures. We consider the energetics of silicon nanoclusters Si10H2n (0< n <11). Our calculations performed with DFT, hybrid functionals and Hartree-Fock (HF) methods, as well as by the GW approximation (GWA), confirm a considerable sensitivity of isomer energy ordering to many-electron effects.
Keywords
No
Summary

The first-principles prediction of stable nanocluster structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects beyond density functional theory (DFT), because their contributions can change a subtle energy order of competitive structures. To analyze this problem, we consider, as an example, the energetics of silicon nanoclusters passivated by hydrogen Si10H2n (0< n <11), where passivation changes the structure from compact to loosely packed and branched. Our calculations performed with DFT, hybrid functionals and Hartree-Fock (HF) methods, as well as by the GW approximation (GWA), confirm a considerable sensitivity of isomer energy ordering to many-electron effects.