Transition metal atoms absorbed on MoS/h-BN heterostructure: stable geometries, band structures and magnetic properties.

Phys Chem Chem Phys

School of Physics and Optoelectronic, Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, Xiangtan University, Hunan 411105, P. R. China.

Published: June 2018

We have studied the stable geometries, band structures and magnetic properties of transition-metal (V, Cr, Mn, Fe, Co and Ni) atoms absorbed on MoS2/h-BN heterostructure systems by first-principles calculations. By comparing the adsorption energies, we find that the adsorbed transition metal (TM) atoms prefer to stay on the top of Mo atoms. The results of the band structure without spin-orbit coupling (SOC) interaction indicate that the Cr-absorbed systems behave in a similar manner to metals, and the Co-absorbed system exhibits a half-metallic state. We also deduce that the V-, Mn-, Fe-absorbed systems are semiconductors with 100% spin polarization at the HOMO level. The Ni-absorbed system is a nonmagnetic semiconductor. In contrast, the Co-absorbed system exhibits metallic state, and the bandgap of V-absorbed system decreases slightly according to the SOC calculations. In addition, the magnetic moments of all the six TM atoms absorbed on the MoS2/h-BN heterostructure systems decrease when compared with those of their free-standing states.

Download full-text PDF

Source
http://dx.doi.org/10.1039/c8cp02232aDOI Listing

Publication Analysis

Top Keywords

atoms absorbed
12
transition metal
8
metal atoms
8
stable geometries
8
geometries band
8
band structures
8
structures magnetic
8
magnetic properties
8
absorbed mos2/h-bn
8
mos2/h-bn heterostructure
8

Similar Publications

We theoretically study high-order harmonic generation (HHG) involving an extreme ultraviolet (XUV) pulse and an intense infrared driving field, where the electron is ionized by absorbing a single XUV photon. Using a developed classical-trajectory model that includes Coulomb effects and the improved initial conditions, it is demonstrated that the resulting harmonic emission times match well with those obtained by applying the Gabor transform to data from numerical solutions of time-dependent Schrödinger equations for helium and hydrogen atoms. This confirms a classical HHG scheme under single-photon ionization: The electron, ionized by absorbing one XUV photon, oscillates in the infrared field and may recollide with the parent ion, emitting high-frequency radiation.

View Article and Find Full Text PDF

Interaction of cesium compounds with abundant inorganic compounds of atmosphere: Effect on cloud formation potential and settling.

J Hazard Mater

January 2025

Radiological Physics and Advisory Division, Bhabha Atomic Research Centre, Mumbai 400085, India; Homi Bhabha National Institute, Anushaktinagar, Mumbai 400094, India.

Experiments were conducted in controlled laboratory conditions to determine the size-resolved CCN (Cloud Condensation Nuclei) activity of sub micrometer-sized aerosols containing nuclear fission products (CsI and CsOH) and abundant ambient inorganic aerosols ammonium sulphates ((NH)SO), ammonium chloride (NHCl), sodium nitrate (NaNO), and sodium chloride (NaCl). The presence of these atmospheric-relevant compounds internally mixed with fission product compounds has the potential to affect the capacity of ambient particulates of aerosols to absorb water and function as CCN. Once in the atmosphere, the dynamics of airborne radionuclides and subsequently their fate gets affected by dry and wet deposition processes.

View Article and Find Full Text PDF

From contamination to detection: The growing threat of heavy metals.

Heliyon

January 2025

Institute of Global Health and Human Ecology, School of Sciences and Engineering, The American University in Cairo, P.O. Box 74, New Cairo, 11835, Egypt.

Heavy metals like lead, mercury, cadmium, and arsenic are environmental pollutants that accumulate in ecosystems and pose significant health risks to humans and wildlife, primarily through food chain contamination where plants absorb heavy metals, affecting their growth and threatening consumer health. Cognitive and cardiovascular functions are particularly affected by exposure to heavy metals even at low concentrations through the induction of oxidative stress. Various analytical techniques are used in measuring heavy metals in different environmental and biological samples.

View Article and Find Full Text PDF

Achieving Near Infrared Photodegradation by the Synergistic Effect of Z-Scheme Heterojunction and Antenna of Rare Earth Single Atoms.

Small

January 2025

Key Laboratory of Functional Inorganic Material Chemistry Ministry of Education School of Chemistry and Materials Science, Heilongjiang University, Harbin, 150080, P. R. China.

Near-infrared light response catalysts have received great attention in renewable solar energy conversion, energy production, and environmental purification. Here, near-infrared photodegradation is successfully achieved in rare earth single atom anchored NaYF@g-CN heterojunctions by the synergistic effect of Z-scheme heterojunction and antenna of rare earth single atoms. The UV-vis light emitted by Tm can not only be directly absorbed by g-CN to generate electron-hole pairs, realizing efficient energy transfer, but also be absorbed by NaYF substrate, and generating photo-generated electrons at its impurity level, transferring the active charge to the valence band of g-CN, forming a Z-scheme heterojunction and further improving the photocatalytic efficiency.

View Article and Find Full Text PDF

Development of detection system for lead ions in mixture solutions using UV-Vis measurements with peptide immobilized microbeads.

Sci Rep

January 2025

Faculty of Frontiers of Innovative Research in Science and Technology (FIRST), Konan University, Chuo-ku, Kobe, 650-0047, Hyogo, Japan.

Environmental pollution caused by heavy metals are problems worldwide. In particular, pollution and poisoning by lead ions (Pb) continue to be common and serious problems. Hence, there is a need for a widely usable method to easily detect Pb from solutions containing organic materials from environmental water such as seas, ponds, etc.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!