Single Mn Atom Doping in Chiral Sensitive Assembled Gold Clusters to Molecular Magnet

Abstract

Chiral stirred optical and magnetic properties, through the doping of assembled ultrasmall metal clusters (AMCs), are promising discernment to rivet the molecule-like quantum devices. Here, the single manganese (Mn) atom doping and assembly of the gold cluster (Au 8 ), leading to the chirality driven magnetism, has been achieved through a ligandmediated growth. The X-ray absorption near edge structure and electron paramagnetic resonance studies corroborate the tetrahedral coordinated local structure of Mn dopant in the Au host. The optical and vibrational circular dichroic analysis affirms the modulation of chirality (negative to positive) in the presence of the Mn. A distinct ferromagnetic hysteresis loop at 300 K shows Mn ridden chiral sensitive ferromagnetism in contrary to the ligand influenced superparamagnetic undoped AMCs. The spin-polarized density functional theory level of calculations reveal the partial overlapping of spin-up and -down density of states in the doped AMCs, attributing to the ferromagnetic nature as like a molecular magnet suitable for the opto-spintronics application.

Bioinspired Polyoxo-titanium Cluster for Greatly Enhanced Solar-Driven CO2 Reduction

“…The EXAFS spectra fittings clarify the precise local structure of Ti 4 Mn 3 -cluster, in which the first shell coordination number of the Mn ions in Ti 4 Mn 3cluster is confirmed as 6 (Figure 2c,d, Figure S10, Table S1). 33 EXAFS wavelet transform (WT) analysis has also been carried out to further verify its local structure (Figure 2e). Compared with those of Mn foil and MnO 2 , the WT plot of the Ti 4 Mn 3cluster exhibits only one scattering intensity maximun at 4.5 Å −1 , which is associated with the Mn−O coordination.…”

A Brief Review of Density Functional Theory and Solvation Model

“…For example, in the case of rechargeable batteries, many intrinsic properties of electrode/electrolyte materials, i.e., working potential window, structural stability, metal-ion diffusivity, band structure, and electronic hopping barriers can now be computed accurately with the first-principles computation methods [16][17][18][19][20][21][22] . Apart from the energy storage, DFT is widely used to study charge transport 23,24 , material interface [25][26][27] , biological system 28-30 , etc. Therefore, this report is focused on the theoretical methodologies, e.g. Hartree-Fock (HF) theory and DFT, which were earlier developed for finding the solution of many-body Schrodinger equation.…”

Electronic Structure, Reactivity, and Magnetic Properties of Paramagnetic Tetrahedral Dinuclear Cobaltous Complexes

“…[19] Theoretical studies on nonmagnetic atom doping in magnetic clusters [20] and magnetic atom doping in nonmagnetic clusters [18] (atomicity < 12) reveal that the atom-cluster interaction mediated stability in the ground states and local electronic structures leads to an elevated magnetic moment. [6] The influence of doping on the stability patterns of Au clusters, which are based on varying numbers of electrons that can be delocalized depending on the electronic configurations of the dopant atoms, has been the subject of several theoretical and experimental research. Zhao and Park used systematic DFT simulations to examine the structure evolutions of transition metal-doped gold clusters MAu12 (M = 3d-5d).…”