Interlayer interaction and relative vibrations of bilayer graphene

Literature Information

Publication Date 2011-02-10
DOI 10.1039/C0CP02614J
Impact Factor 3.676
Authors

Andrey M. Popov


View Original

Abstract

The van der Waals corrected first-principles approach (DFT-D) is for the first time applied for investigation of interlayer interaction and relative motion of graphene layers. A methodological study of the influence of parameters of calculations with the dispersion corrected and original PBE functionals on characteristics of the potential relief of the interlayer interaction energy is performed. Based on the DFT-D calculations, a new classical potential for interaction between graphene layers is developed. Molecular dynamics simulations of relative translational vibrations of graphene layers demonstrate that the choice of the classical potential considerably affects dynamic characteristics of graphene-based systems. The calculated low values of the Q-factor for these vibrations Q ≈ 10–100 show that graphene should be perfect for the use in fast-responding nanorelays and nanoelectromechanical memory cells.

Related Literature

Site-selective effects on guest-molecular adsorption and fabrication of four-component architecture by higher order networks

Li Guan, Xue-Mei Zhang, Shuai Wang, Li-Hua Gan, Qing-Dao Zeng, Chen Wang

2013-03-28 Paper

DOI: 10.1039/C3CP50371B

Periodic mesoporous organosilicas functionalized with a wide variety of amines for CO2 adsorption

Els De Canck, Isabelle Ascoop, Abdelhamid Sayari, Pascal Van Der Voort

2013-04-22 Paper

DOI: 10.1039/C3CP50393C

Stability and electronic properties of ultrathin films of silicon and germanium

Dimitrios Kaltsas, Leonidas Tsetseris

2013-04-15 Paper

DOI: 10.1039/C3CP50944C

Preparation and characterization of titania-entrapped silica hollow particles: effective dye removal and evidence of selectivity

Kritapas Laohhasurayotin, Duangkamon Viboonratanasri

2013-04-05 Paper

DOI: 10.1039/C3CP50872B

Simple and efficient synthesis of cyclic carbonates using quaternized glycine as a green catalyst

Jose Tharun, George Mathai, Roshith Roshan, Amal Cherian Kathalikkattil, Kim Bomi, Dae-Won Park

2013-04-23 Communication

DOI: 10.1039/C3CP51158H

Infiltrating sulfur in hierarchical architecture MWCNT@meso C core–shell nanocomposites for lithium–sulfur batteries

Yingchao Yu, Weidong Zhou, Hao Chen, Francis J. DiSalvo, Héctor D. Abruña

2013-04-12 Communication

DOI: 10.1039/C3CP51551F

High performance enzyme fuel cells using a genetically expressed FAD-dependent glucose dehydrogenase α-subunit of Burkholderia cepacia immobilized in a carbon nanotubeelectrode for low glucose conditions

Deby Fapyane, Soo-Jin Lee, Seo-Hee Kang, Du-Hyun Lim, Kwon-Koo Cho, Tae-hyun Nam, Jae-Pyoung Ahn, Jou-Hyeon Ahn, Seon-Won Kim, In Seop Chang

2013-05-07 Communication

DOI: 10.1039/C3CP51864G

First-principles study of O2activation on ligand-protected Au32 clusters

Shengping Yu, Qun Zeng, Zhaoyang Lou, Mingli Yang, Deyin Wu

2013-04-16 Paper

DOI: 10.1039/C3CP50354B

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.