Modelling of graphene functionalization

Physical Chemistry Chemical Physics : PCCP
Martin PykalMichal Otyepka

Abstract

Graphene has attracted great interest because of its remarkable properties and numerous potential applications. A comprehensive understanding of its structural and dynamic properties and those of its derivatives will be required to enable the design and optimization of sophisticated new nanodevices. While it is challenging to perform experimental studies on nanoscale systems at the atomistic level, this is the 'native' scale of computational chemistry. Consequently, computational methods are increasingly being used to complement experimental research in many areas of chemistry and nanotechnology. However, it is difficult for non-experts to get to grips with the plethora of computational tools that are available and their areas of application. This perspective briefly describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics. The benefits and drawbacks of the individual methods are discussed, and we provide numerous examples showing how computational methods have provided new insights into the physical and chemical features of complex systems including graphene and graphene derivatives. We believe that this overview will help non-expert readers to un...Continue Reading

References

Sep 15, 1992·Physical Review. B, Condensed Matter·M C Schabel, J L Martins
Jul 6, 1987·Physical Review Letters·F F Abraham, J Q Broughton
Apr 12, 2003·Physical Review Letters·Hendrik UlbrichtTobias Hertel
Jul 13, 2004·Physical Review Letters·M DionB I Lundqvist
Jul 21, 2004·Journal of Computational Chemistry·Chris OostenbrinkWilfred F van Gunsteren
Oct 23, 2004·Science·K S NovoselovA A Firsov
Apr 20, 2005·The Journal of Chemical Physics·C PisaniM Schütz
Jul 16, 2005·Proceedings of the National Academy of Sciences of the United States of America·Serguei PatchkovskiiGotthard Seifert
Jul 30, 2005·The Journal of Chemical Physics·Erin R Johnson, Axel D Becke
Jan 28, 2006·The Journal of Chemical Physics·Stefan Grimme
May 13, 2006·Annual Review of Biophysics and Biomolecular Structure·Yaakov Levy, José N Onuchic
Aug 19, 2006·Science·Taisuke OhtaEli Rotenberg
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Dec 28, 2006·The Journal of Chemical Physics·Ilgyou ShinKwang S Kim
Feb 28, 2007·Langmuir : the ACS Journal of Surfaces and Colloids·Piotr KowalczykSuresh K Bhatia
Mar 3, 2007·Nature Materials·A K Geim, K S Novoselov
Jul 31, 2007·Nature Materials·F SchedinK S Novoselov
Aug 1, 2007·Physical Chemistry Chemical Physics : PCCP·Tobias Schwabe, Stefan Grimme
Aug 7, 2007·Physical Review Letters·Melinda Y HanPhilip Kim
Nov 13, 2007·Physical Review Letters·Li YangSteven G Louie
Dec 7, 2007·Nature Materials·Jeroen B OostingaLieven M K Vandersypen
Mar 26, 2008·The Journal of Chemical Physics·Zuleika Medina, Bret Jackson
Apr 9, 2008·Nature Materials·Peter W SutterEli A Sutter
Sep 4, 2008·Physical Review Letters·G GiovannettiP J Kelly
Sep 6, 2008·Nature Nanotechnology·Yenny HernandezJonathan N Coleman
Sep 20, 2008·Nano Letters·Georgios K DimitrakakisGeorge E Froudakis
Sep 20, 2008·Journal of Chemical Theory and Computation·Victor M AnisimovAlexander D Mackerell
Dec 17, 2008·The Journal of Physical Chemistry. B·Y H LuP M He
Dec 31, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Michal PitonákPavel Hobza
Feb 10, 2009·The Journal of Physical Chemistry. B·Alessandro ErbaCesare Pisani
Mar 5, 2009·Physical Review Letters·Alexandre Tkatchenko, Matthias Scheffler
Apr 25, 2009·The Journal of Chemical Physics·Jie MaEnge Wang
Aug 29, 2009·Nano Letters·Xuesong LiRodney S Ruoff
Oct 22, 2009·Nanotechnology·M Z S FloresD S Galvao
Oct 27, 2009·Nano Letters·Niladri PatraPetr Král

❮ Previous
Next ❯

Citations

Dec 15, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Simone ContiMarco Cecchini
Apr 16, 2016·Chemical Reviews·Matúš DubeckýPetr Jurečka
Feb 2, 2017·Journal of Chemical Theory and Computation·František KarlickýMichal Otyepka
Mar 10, 2017·Physical Chemistry Chemical Physics : PCCP·J C Sancho-GarcíaC Adamo
Feb 14, 2017·Physical Chemistry Chemical Physics : PCCP·Xiaodong ZhangBaoyan Zhang
Jul 29, 2017·The Journal of Physical Chemistry. B·Ivan Brihuega, Felix Yndurain
Jan 10, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Jake WilsonAlfredo Sánchez de Merás
Feb 13, 2018·Advanced Materials·Robert C SinclairPeter V Coveney
Oct 7, 2016·Physical Chemistry Chemical Physics : PCCP·Lukas Eugen Marsoner SteinkassererBeate Paulus
Oct 27, 2016·Physical Chemistry Chemical Physics : PCCP·Myriam BarrejónFernando Langa
Jun 1, 2018·Physical Chemistry Chemical Physics : PCCP·Michal MalčekM Natália D S Cordeiro
Sep 7, 2018·Advanced Materials·Sonali DasTania Roy
Mar 6, 2019·Physical Chemistry Chemical Physics : PCCP·Akarsh VermaAvinash Parashar
Sep 15, 2020·Physical Chemistry Chemical Physics : PCCP·Giulia Magi Meconi, Ronen Zangi
Mar 3, 2018·The Journal of Chemical Physics·Lukas Eugen Marsoner SteinkassererBeate Paulus
Apr 27, 2018·Frontiers in Systems Neuroscience·Mattia BraminiFabrizia Cesca
Dec 16, 2016·Nanotechnology·Piotr Blonski, Michal Otyepka
Oct 3, 2018·Physical Chemistry Chemical Physics : PCCP·Silong QuanYong Ni
Dec 20, 2018·Advanced Materials·Chuangang Hu, Liming Dai
Aug 20, 2019·Chemistry : a European Journal·Helena UcetaFernando Langa
Oct 14, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jerzy WłochPiotr Kowalczyk
Jan 24, 2021·Nature Communications·Tao WeiAndreas Hirsch
Jan 11, 2017·Nanotechnology·Piotr Błoński, Michal Otyepka
May 26, 2021·Journal of the American Chemical Society·Bing MaGaetano Granozzi
Sep 26, 2017·The Journal of Physical Chemistry. B·J G VilhenaRubén Pérez
Oct 3, 2019·Chemical Reviews·Iann C Gerber, Philippe Serp
Aug 13, 2021·Protein Science : a Publication of the Protein Society·Tomonari Sumi, Hiroshi Imamura
Mar 2, 2019·Journal of Chemical Theory and Computation·Maria OrtegaRubén Pérez
Nov 10, 2021·ACS Nano·Mandira MajumderKolleboyina Jayaramulu

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.