Density Functional Theory Studies of Muon Stopping Sites and Hyperfine Interaction in [Au₂₅(SR)₁₈]⁰ Nanocluster

Density Functional Theory Studies of the Electronic Structure and Muon Hyperfine Interaction in [Au25(SR)18]0 and [Au25(SeR)18]0 Nanoclusters

“…In Figure a, the S1/Se1 atom is indicated as S central, while the S2/Se2 is shown as S terminal. As is customary in muon site calculation, hydrogen with the mass of muonium was used to mimic muonium. ,− After a positive muon was introduced into the host systems, we performed another geometry optimization that allowed the muon and several host atoms in its vicinity to move. This condition is to allow those atoms to relax into new positions and to stabilize the muon stopping sites.…”

“…In this regard, we have previously reported our computational work on muon sites in [Au 25 (SR) 18 ] 0 nanocluster, where R is a hexyl group. 22 In the current work, we present the results of our density functional theory (DFT) computational investigations on the electronic structure, muon sites, and hyperfine interactions in two nanocluster systems, [Au 25 (SR) 18 ] 0 and [Au 25 (SeR) 18 ] 0 , where R is a phenylethane group. As to gauge the effects of different ligands on the electronic structure, muon sites, and muon hyperfine interactions, two chalcogen atoms, sulfur and selenium, were used.…”

“…Computed electronic structures of muonated systems can provide an insight into the distribution of spin as well as the Fermi contact and dipolar contributions to the hyperfine field experienced by the implanted muon. In this regard, we have previously reported our computational work on muon sites in [Au 25 (SR) 18 ] 0 nanocluster, where R is a hexyl group . In the current work, we present the results of our density functional theory (DFT) computational investigations on the electronic structure, muon sites, and hyperfine interactions in two nanocluster systems, [Au 25 (SR) 18 ] 0 and [Au 25 (SeR) 18 ] 0 , where R is a phenylethane group.…”

UNDI: An open-source library to simulate muon-nuclear interactions in solids

“…First principles simulations have been proposed as a general solution and have already been extensively used to tackle this problem [2,3,4,5,6,7], but their adoption requires some effort, especially due to the fact that in standard experimental conditions, the muon is an extremely diluted charged particle in a periodic system. A compromise must be done in order to accurately describe the hosting material and, at the same time, to get rid of the periodicity effects when accounting for muon related properties.…”

Ab initio modeling and experimental investigation of Fe$_2$P by DFT and spin spectroscopies

“…Computational results. In order to further characterize the microscopic origin of the experimental results and to validate ab initio estimates of hyperfine couplings, we evaluated the internal field at P and the muon sites, after having identified the interstitial position occupied by the latter following a methodology already extensively discussed [39][40][41][42][43][44][45][46][47][48].…”