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

N. L. Matsko, E. V. Tikhonov, V. S. Baturin, S. V. Lepeshkin, Artem R. Oganov

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

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 methods, as well as by the GW approximation, confirm a considerable sensitivity of isomer energy ordering to many-electron effects.

Original languageEnglish
Article number074313
JournalJournal of Chemical Physics
Volume145
Issue number7
DOIs
Publication statusPublished - 21 Aug 2016

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