Adhesion properties of the B- and N-doped graphene/Fe(110) interface

被引：0

作者：

Hocker, Stephen ^{[1
]}

Bakulin, Alexander V. ^{[2
]}

Kulkova, Svetlana E. ^{[2
]}

Lipp, Hansjoerg ^{[1
]}

Schmauder, Siegfried ^{[3
]}

机构：

[1] Univ Stuttgart, Inst Funct Matter & Quantum Technol, Pfaffenwaldring 57, D-70550 Stuttgart, Germany

[2] Russian Acad Sci, Siberian Branch, Inst Strength Phys & Mat Sci, Pr Akad 2-4, Tomsk 634055, Russia

[3] Univ Stuttgart, Inst Mat Testing Mat Sci & Strength Mat, Pfaffenwaldring 32, D-70550 Stuttgart, Germany

来源：

SURFACE SCIENCE | 2024年 / 742卷

关键词：

Graphene; Iron; Interface; Impurity; Ab initio calculation; TOTAL-ENERGY CALCULATIONS; WAVE; IRON;

D O I：

10.1016/j.susc.2023.122447

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Influence of B and N substitutional impurities on the adhesion properties, electronic and magnetic characteristics of the external and internal graphene/Fe(110) semi-coherent interface was investigated by the projector augmented-wave method within the density functional theory. The analysis of interatomic distances, charge densities, charge transfer and magnetic states of atoms was performed. It was shown that B -doped graphene has a higher adhesion energy on the Fe(110) surface and in the iron bulk in comparison with the undoped systems; whereas, N -doped graphene in the Fe bulk demonstrates the opposite trend and on the surface it has no effect. Boron acts as electron donor that increases charges of the nearest C atoms by 0.5-0.6e. Nitrogen due to its high electronegativity is an acceptor and as a result the nearest C atoms lose 0.2-0.3e. Both impurities, depending on the position, influence differently on the magnetic moment of the nearest iron atoms.

引用

页数：8

共 34 条

[1] Abtew T, 2013, NANOSCALE, V5, P1902, DOI [10.1039/c2nr32972, 10.1039/c2nr32972g]
[2] Ferromagnetism in nitrogen-doped graphene
Babar, Rohit
Kabir, Mukul
[J]. PHYSICAL REVIEW B, 2019, 99 (11)
[3] Van der Waals radii of elements
Batsanov, SS
[J]. INORGANIC MATERIALS, 2001, 37 (09) : 871 - 885
[4] First-principles calculation of the electronic structure and EELS spectra at the graphene/Ni(III) interface
Bertoni, G
Calmels, L
Altibelli, A
Serin, V
[J]. PHYSICAL REVIEW B, 2005, 71 (07)
[5] Various defects in graphene: a review
Bhatt, Mahesh Datt
Kim, Heeju
Kim, Gunn
[J]. RSC ADVANCES, 2022, 12 (33) : 21520 - 21547
[6] PROJECTOR AUGMENTED-WAVE METHOD
BLOCHL, PE
[J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
[7] Atomic, electronic and magnetic structure of graphene/iron and nickel interfaces: theory and experiment
Boukhvalov, D. W.
Gornostyrev, Y. N.
Uimin, M. A.
Korolev, A. V.
Yermakov, A. Y.
[J]. RSC ADVANCES, 2015, 5 (12) : 9173 - 9179
[8] Covalent radii revisited
Cordero, Beatriz
Gomez, Veronica
Platero-Prats, Ana E.
Reves, Marc
Echeverria, Jorge
Cremades, Eduard
Barragan, Flavia
Alvarez, Santiago
[J]. DALTON TRANSACTIONS, 2008, (21) : 2832 - 2838
[9] Study on the Electronic Structure of the Graphene–Iron–Nickel Interface
Dunaevskii S.M.
Lobanova E.Y.
Mikhailenko E.K.
Pronin I.I.
[J]. Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques, 2018, 12 (6) : 1210 - 1214
[10] First-principles study of metal-graphene interfaces
Gong, Cheng
Lee, Geunsik
Shan, Bin
Vogel, Eric M.
Wallace, Robert M.
Cho, Kyeongjae
[J]. JOURNAL OF APPLIED PHYSICS, 2010, 108 (12)

← 1 2 3 4 →