Adsorption of 3d, 4d, and 5d transition-metal atoms on single-layer boron nitride

2018 ◽  
Vol 123 (9) ◽  
pp. 095110 ◽  
Author(s):  
Shujing Li ◽  
Mei Zhou ◽  
Menglei Li ◽  
Guo Lu ◽  
Xiaohui Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Boron Nitride ◽  
Single Layer ◽  
Metal Atoms ◽  
Transition Metal Atoms

scholarly journals Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC2N: A First-principles Study

Materials ◽  
2019 ◽  
Vol 12 (10) ◽  
pp. 1601 ◽  
Author(s):  
Feng Chen ◽  
Li Fan ◽  
Xun Hou ◽  
Chunmei Li ◽  
Zhi-Qian Chen
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Magnetic Moments ◽  
Magnetic Nanostructures ◽  
Single Layer ◽  
First Principle ◽  
Adsorption Sites ◽  
Adsorbed Monolayer ◽  
Metal Atoms ◽  
Transition Metal Atoms

Based on the monolayer BC2N structure, the structural, electronic and magnetic properties of 3d transition metal (TM) atoms (V, Cr, Mn, Fe, Co and Ni) adsorbed on the monolayer BC2N, are studied by using the first principle method. The results show that 3d transition metal atoms are stably adsorbed on the monolayer BC2N. The most stable adsorption sites for V, Cr, and Mn atoms are the hollow adsorption site (H) of BC2N, while the other 3d TM atoms (Fe, Co, Ni) are more readily adsorbed above the C atoms (Tc). The majority of TM atoms are chemically adsorbed on BC2N, whereas Cr and Mn atoms are physically adsorbed on BC2N. Except for Ni, most 3d transition metal atoms can induce the monolayer BC2N magnetization, and the spin-charge density indicated that the magnetic moments of the adsorption systems are mainly concentrated on the TM atoms. Moreover, the introduction of TM atoms can modulate the electronic structure of a single layer of BC2N, making it advantageous for spintronic applications, and for the development of magnetic nanostructures.

Effects of the Gas Molecules (H2, CO, NO) and Transition Metal Atoms (Cr, Au) Adsorbed on Hexagonal Boron Nitride Layers

2021 ◽  
Vol 90 (11) ◽  
pp. 114601
Author(s):  
Duc-Quang Hoang ◽  
Dinh-Khang Pham ◽  
Tuan Van Vu ◽  
Thanh-Dung Hoang ◽  
Do Minh Hoat ◽  
...  
Keyword(s):  
Transition Metal ◽  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Gas Molecules ◽  
Nitride Layers
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