The effect of palladium and platinum do** on the structure, stability and optical properties of germanium clusters: DFT study of PdGen and PtGen (n= 1–20) clusters
Structural, electronic and optical properties of germanium clusters doped with palladium and
platinum atoms MGe n (M= Pd, Pt and n= 1–20) are investigated in the framework of the …
platinum atoms MGe n (M= Pd, Pt and n= 1–20) are investigated in the framework of the …
Evolution of Vibrational Spectra in the Manganese–Silicon Clusters Mn2Sin, n = 10, 12, and 13, and Cationic [Mn2Si13]+
A comparison of DFT-computed and measured infrared spectra reveals the ground state
structures of a series of gas-phase silicon clusters containing a common Mn2 unit. Mn2Si12 …
structures of a series of gas-phase silicon clusters containing a common Mn2 unit. Mn2Si12 …
Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters
The structural, electronic and magnetic properties of niobium-and tantalum-doped
germanium clusters MGe n (M= Nb, Ta and n= 1–19) were investigated by first principles …
germanium clusters MGe n (M= Nb, Ta and n= 1–19) were investigated by first principles …
A density matrix renormalization group investigation on the electronic states of MnGen−/0/+ (n = 1–3) clusters
Abstract MnGe n−/0/+(n= 1–3) clusters have complicated geometric and electronic
structures. In this work, we explored the isomers and electronic states of MnGe n−/0/+(n= 1 …
structures. In this work, we explored the isomers and electronic states of MnGe n−/0/+(n= 1 …
Open Shells in Endohedral Clusters: Structure and Bonding in the [Fe2@Ge16]4– Anion and Comparison to Isostructural [Co2@Ge16]4–
The anionic cluster [Fe2@ Ge16] 4–has been characterized and shown to be isostructural to
the known D 2 h-symmetric α isomer of the cobalt analogue [Co2@ Ge16] 4–. Together with …
the known D 2 h-symmetric α isomer of the cobalt analogue [Co2@ Ge16] 4–. Together with …
Spin State Energetics of VGe n−/0 (n = 5–7) Clusters and New Assignments of the Anion Photoelectron Spectra
The geometrical structures, electron leading configurations, and relative energies of the low‐
lying states of VGe n−/0 (n= 5–7) clusters have been investigated with density functional …
lying states of VGe n−/0 (n= 5–7) clusters have been investigated with density functional …
Mn2 Dimers Encapsulated in Silicon Cages: A Complex Challenge to MC-SCF Theory
V Khanna, JE McGrady - Molecules, 2022 - mdpi.com
MC-SCF wavefunctions for three endohedral Mn/Si clusters, Mn2Si10, Mn2Si12, and
[Mn2Si13]+, show evidence for strong static correlation, both in the Mn-Si bonds ('in–out …
[Mn2Si13]+, show evidence for strong static correlation, both in the Mn-Si bonds ('in–out …
Electronic structures of NbGen−/0/+ (n = 1–3) clusters from multiconfigurational CASPT2 and density matrix renormalization group‐CASPT2 calculations
Density functional theory and multiconfigurational CASPT2 and density matrix
renormalization group DMRG‐CASPT2 have been employed to study the low‐lying states of …
renormalization group DMRG‐CASPT2 have been employed to study the low‐lying states of …
The Electronic Structures of CoGen–/0 (n = 1–3) Clusters from Multiconfigurational CASSCF/CASPT2 and RASSCF/RASPT2 Calculations
Density functional theory and multiconfigurational CASPT2 and RASPT2 methods are
employed to investigate the low-lying states of CoGe n–/0 (n= 1–3) clusters. With the …
employed to investigate the low-lying states of CoGe n–/0 (n= 1–3) clusters. With the …
First-row transition metal doped germanium clusters Ge 16 M: some remarkable superhalogens
A theoretical study of geometric and electronic structures, stability and magnetic properties
of both neutral and anionic Ge16M0/− clusters with M being a first-row 3d transition metal …
of both neutral and anionic Ge16M0/− clusters with M being a first-row 3d transition metal …