Bilayer graphene films over Ru(0001) surface: Ab-initio calculations and STM images simulation

D. A. Kroeger; E. Cisternas; J. D. Correa

doi:10.1016/j.susc.2014.10.010

Bilayer graphene films over Ru(0001) surface: Ab-initio calculations and STM images simulation

D. A. Kroeger, E. Cisternas, J. D. Correa

Nanostructured Materials and Biomodeling Research Group

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

© 2014 Elsevier B.V. All rights reserved. With the aim of better understanding recent experimental results, we performed density functional theory calculations (DFT), including van der Waals interactions, on bilayer graphene over a Ru(0001) surface. Two stacking sequences (AB and AA) for bilayer graphene were considered and compared with monolayer graphene. For each case relaxed atomic positions, calculated STM images and density of states were obtained and these are discussed in detail. Our results suggest that moiré patterns of graphene over a Ru(0001) surface have a remarkable electronic influence, whose origin is the coupling of graphene layers and the Ru(0001) surface. Additionally, we found that atomic lattice observed by STM on such moiré patterns is related with stacking sequence of bilayer graphene.

Original language	American English
Pages (from-to)	31-36
Number of pages	6
Journal	Surface Science
DOIs	https://doi.org/10.1016/j.susc.2014.10.010
State	Published - 1 Jan 2015

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title = "Bilayer graphene films over Ru(0001) surface: Ab-initio calculations and STM images simulation",

abstract = "{\textcopyright} 2014 Elsevier B.V. All rights reserved. With the aim of better understanding recent experimental results, we performed density functional theory calculations (DFT), including van der Waals interactions, on bilayer graphene over a Ru(0001) surface. Two stacking sequences (AB and AA) for bilayer graphene were considered and compared with monolayer graphene. For each case relaxed atomic positions, calculated STM images and density of states were obtained and these are discussed in detail. Our results suggest that moir{\'e} patterns of graphene over a Ru(0001) surface have a remarkable electronic influence, whose origin is the coupling of graphene layers and the Ru(0001) surface. Additionally, we found that atomic lattice observed by STM on such moir{\'e} patterns is related with stacking sequence of bilayer graphene.",

author = "Kroeger, {D. A.} and E. Cisternas and Correa, {J. D.}",

year = "2015",

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doi = "10.1016/j.susc.2014.10.010",

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journal = "Surface Science",

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TY - JOUR

T1 - Bilayer graphene films over Ru(0001) surface: Ab-initio calculations and STM images simulation

AU - Kroeger, D. A.

AU - Cisternas, E.

AU - Correa, J. D.

PY - 2015/1/1

Y1 - 2015/1/1

N2 - © 2014 Elsevier B.V. All rights reserved. With the aim of better understanding recent experimental results, we performed density functional theory calculations (DFT), including van der Waals interactions, on bilayer graphene over a Ru(0001) surface. Two stacking sequences (AB and AA) for bilayer graphene were considered and compared with monolayer graphene. For each case relaxed atomic positions, calculated STM images and density of states were obtained and these are discussed in detail. Our results suggest that moiré patterns of graphene over a Ru(0001) surface have a remarkable electronic influence, whose origin is the coupling of graphene layers and the Ru(0001) surface. Additionally, we found that atomic lattice observed by STM on such moiré patterns is related with stacking sequence of bilayer graphene.

AB - © 2014 Elsevier B.V. All rights reserved. With the aim of better understanding recent experimental results, we performed density functional theory calculations (DFT), including van der Waals interactions, on bilayer graphene over a Ru(0001) surface. Two stacking sequences (AB and AA) for bilayer graphene were considered and compared with monolayer graphene. For each case relaxed atomic positions, calculated STM images and density of states were obtained and these are discussed in detail. Our results suggest that moiré patterns of graphene over a Ru(0001) surface have a remarkable electronic influence, whose origin is the coupling of graphene layers and the Ru(0001) surface. Additionally, we found that atomic lattice observed by STM on such moiré patterns is related with stacking sequence of bilayer graphene.

U2 - 10.1016/j.susc.2014.10.010

DO - 10.1016/j.susc.2014.10.010

M3 - Article

SN - 0039-6028

SP - 31

EP - 36

JO - Surface Science

JF - Surface Science

ER -

Bilayer graphene films over Ru(0001) surface: Ab-initio calculations and STM images simulation

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