Structural, electronic and magnetic properties of 8-hydroxyquinoline-based small molecules TMQx (TM=Cr, Mn, Fe, Co, Ni, Cu, Zn, and x=2 or 3)

Yuan, Huan; Jiang, Feng; Xie, Wanfeng; Zhang, Xijian; Pang, Zhiyong; Han, Shiguo

doi:10.1016/j.physe.2015.02.026

Cited by 5 publications

(1 citation statement)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The different bond lengths of Mn-O and Mn-N bonds implied that the central Mn atom bonded more tightly with the adjacent O atoms than the N atoms. This result was in good accordance with the previous reports calculated by using the Vienna ab initio simulation package [27].…”

Section: Resultssupporting

confidence: 93%

Preparation and Characterization of Paramagnetic Bis (8-Hydroxyquinoline) Manganese Crystals

et al. 2020

Self Cite

View full text Add to dashboard Cite

The magnetic properties of π-conjugated bis (8-hydroxyquinoline) manganese (Mnq2) crystals are investigated. Rod-shaped Mnq2 crystals are prepared by using the physical vapor deposition method. Field emission scanning electronic microscopy spectra show that the Mnq2 nanorods have perfect plane quadrangular ends. Energy dispersive spectrometer and X-ray photoelectron spectroscopy analysis demonstrates that the powders and nanorods are the same compound with a high purity. X-ray diffraction analysis shows the high crystal quality of the prepared Mnq2 nanorods. The magnetic measurement, using alternating gradient magnetometer and magnetic property measurement system superconducting quantum interference device vibrating sample magnetometer, indicates that the prepared Mnq2 nanorods show a paramagnetic property at room temperature. First-principles density functional theory (DFT) calculations are used to study the electronic structure and magnetic properties of the prepared Mnq2 crystals. DFT calculations show that the magnetic moment of the Mnq2 isolated molecule is 5 μB, which mainly comes from the localized Mn 3d orbital. The energy difference between the antiferromagnetic and ferromagnetic states of the Mnq2 monoclinic cell is only 0.1 meV, which may explain the paramagnetic property observed in the prepared Mnq2 nanorods and also indicates the difficulty of preparing intrinsic ferromagnetic Mnq2 crystals.

show abstract

Section: Resultssupporting

confidence: 93%