Density Functional Theoretical Study of Graphene on Transition-Metal Surfaces: The Role of Metal d-Band in the Potential-Energy Surface

被引：20

作者：

Toyoda, Kenji ^{[1
]}

Nozawa, Katsuya ^{[1
]}

Matsukawa, Nozomu ^{[1
]}

Yoshii, Shigeo ^{[1
]}

机构：

[1] Panasonic Corp, Adv Technol Res Labs, Kyoto 6190237, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 16期

关键词：

CHEMICAL-VAPOR-DEPOSITION; FILMS; INTERFACES; CU(111); NI(111); DEFECT; SCALE; CVD;

D O I：

10.1021/jp311741h

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：

The nature of graphene/substrate interfaces needs to be understood to improve the crystalline quality of graphene films grown with chemical vapor deposition (CVD). We have theoretically investigated the potential energy surface (PES) of graphene on catalyst transition-metal surfaces. The profile of PES highly depends on the type of underlying metals; the orders of the peak-to-valley (PV) values of PES are Cu < Ni < Co (3d), Pd < Rh < Ru (4d), and Pt < Ir < Os (5d). High PV values were found to be provided by metals with d-band close to the Dirac point of graphene. Our results indicate that the d-band of catalyst metals greatly influences the PES profile of graphene on the metals, which should be helpful for further understanding of the graphene/metal interfaces and its behavior in CVD growth process.

引用

页码：8156 / 8160

页数：5

共 50 条

[21] RELATIVE PHOTO-IONIZATION AVERAGES FOR D-BAND CONDITIONS IN TRANSITION-METAL ALLOYS
OELHAFEN, P
LAPKA, R
GUNTHERODT, HJ
HELVETICA PHYSICA ACTA, 1981, 54 (02): : 250 - 250
[22] Metal 3D Printed D-Band Waveguide to Surface Wave Transition
Freer, Suzanna
Martinez, Rafael
Perez-Quintana, Dayan
Beruete, Miguel
Hanham, Stephen M.
Attallah, Moataz M.
Navarro-Cia, M.
2020 45TH INTERNATIONAL CONFERENCE ON INFRARED, MILLIMETER, AND TERAHERTZ WAVES (IRMMW-THZ), 2020,
[23] THEORETICAL BASIS FOR EXISTENCE OF D-BAND MOLECULAR JAHN-TELLER RESONANCE STATES IN DILUTE TRANSITION-METAL HYDRIDES
ABELL, GC
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1980, 25 (03): : 246 - 246
[24] KINETIC-ENERGY RELEASE DISTRIBUTIONS AS A PROBE OF POTENTIAL-ENERGY SURFACES FOR REACTIONS AT TRANSITION-METAL CENTERS IN THE GAS-PHASE
BEAUCHAMP, JL
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1989, 198 : 12 - PHYS
[25] A THEORETICAL-STUDY ON THE STRENGTH OF MULTIPLE METAL METAL BONDS IN BINUCLEAR COMPLEXES AND TRANSITION-METAL DIMERS BY A NONLOCAL DENSITY FUNCTIONAL METHOD
ZIEGLER, T
TSCHINKE, V
BECKE, A
POLYHEDRON, 1987, 6 (04) : 685 - 693
[26] Role of transition metal oxides in metal dusting: Density functional study
Cheng, HS
Reiser, DB
Mathias, PM
Dean, S
AICHE JOURNAL, 1998, 44 (01) : 188 - 196
[27] Role of screening in the density functional applied to transition-metal defects in semiconductors
Ivady, Viktor
Abrikosov, I. A.
Janzen, E.
Gali, A.
PHYSICAL REVIEW B, 2013, 87 (20)
[28] ROLE OF D-ELECTRONS IN CHEMISORPTION AND CATALYSIS ON TRANSITION-METAL SURFACES
MELIUS, CF
CHEMICAL PHYSICS LETTERS, 1976, 39 (02) : 287 - 290
[29] STATES, GEOMETRIES AND POTENTIAL-ENERGY SURFACES FOR TRANSITION-METAL COMPLEXES - LIGAND MODELING, BASIS-SETS, AND ELECTRON CORRELATION
HALL, MB
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 208 : 25 - COMP
[30] Role of solvent in transition metal surface chemistry: A density functional theory study
Iyemperumal, Satish Kumar
Deskins, Nathaniel
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250

← 1 2 3 4 5 →