Literature DB >> 20680365

First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide.

J J Hernández Rosas1, R E Ramírez Gutiérrez, A Escobedo-Morales, Ernesto Chigo Anota.   

Abstract

The electrical and chemical properties of graphene (C(24)H(12)), graphane (C(24)H(24)) and graphene oxide (C(54)H(17)+O+(OH)(3)+COOH) were studied through the density functional theory (DFT) at level of Local Density Approximation (LDA) using a model C(n)H(m) like. The optimized geometry, energy gap and chemical reactivity for the proposed carbon 2D models are reported. It was found that while the graphene and graphane structures have semiconductor behavior, the graphene oxide behaves as semi-metal. However, a transition from semi-mental to semiconductor is predicted if the carboxyl group (COOH) is removed from such structure. The chemically active sites are analyzed on the basis of the electrophilic Fukui functions for each structure.

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Year:  2010        PMID： 20680365     DOI： 10.1007/s00894-010-0818-1

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  12 in total

1.  Accurate and simple analytic representation of the electron-gas correlation energy.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1992-06-15

2.  Fukui function as a descriptor of the imidazolium protonated cation resonance hybrid structure.

Authors:  Pablo López; Francisco Méndez
Journal:  Org Lett       Date:  2004-05-27       Impact factor: 6.005

3.  Electric field effect in atomically thin carbon films.

Authors:  K S Novoselov; A K Geim; S V Morozov; D Jiang; Y Zhang; S V Dubonos; I V Grigorieva; A A Firsov
Journal:  Science       Date:  2004-10-22       Impact factor: 47.728

4.  Vibrational properties of hexagonal boron nitride: inelastic X-ray scattering and ab initio calculations.

Authors:  J Serrano; A Bosak; R Arenal; M Krisch; K Watanabe; T Taniguchi; H Kanda; A Rubio; L Wirtz
Journal:  Phys Rev Lett       Date:  2007-03-01       Impact factor: 9.161

5.  Electronic transport properties of individual chemically reduced graphene oxide sheets.

Authors:  Cristina Gómez-Navarro; R Thomas Weitz; Alexander M Bittner; Matteo Scolari; Alf Mews; Marko Burghard; Klaus Kern
Journal:  Nano Lett       Date:  2007-10-18       Impact factor: 11.189

6.  Detection of individual gas molecules adsorbed on graphene.

Authors:  F Schedin; A K Geim; S V Morozov; E W Hill; P Blake; M I Katsnelson; K S Novoselov
Journal:  Nat Mater       Date:  2007-07-29       Impact factor: 43.841

7.  Temperature-dependent transport in suspended graphene.

Authors:  K I Bolotin; K J Sikes; J Hone; H L Stormer; P Kim
Journal:  Phys Rev Lett       Date:  2008-08-25       Impact factor: 9.161

8.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1988-01-15

9.  Nano-Graphene Oxide for Cellular Imaging and Drug Delivery.

Authors:  Xiaoming Sun; Zhuang Liu; Kevin Welsher; Joshua Tucker Robinson; Andrew Goodwin; Sasa Zaric; Hongjie Dai
Journal:  Nano Res       Date:  2008       Impact factor: 8.897

10.  Preparation and characterization of graphene oxide paper.

Authors:  Dmitriy A Dikin; Sasha Stankovich; Eric J Zimney; Richard D Piner; Geoffrey H B Dommett; Guennadi Evmenenko; SonBinh T Nguyen; Rodney S Ruoff
Journal:  Nature       Date:  2007-07-26       Impact factor: 49.962
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  22 in total

1.  Odd-electron molecular theory of graphene hydrogenation.

Authors:  Elena F Sheka; Nadezhda A Popova
Journal:  J Mol Model       Date:  2012-03-07       Impact factor: 1.810

2.  Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene.

Authors:  Mariana Zancan Tonel; Ivana Zanella; Solange Binotto Fagan
Journal:  J Mol Model       Date:  2021-05-31       Impact factor: 1.810

3.  A DFT study on the adsorption of DNA nucleobases on the C3N nanotubes as a sequencer.

Authors:  Jie Zhao; Wenli Li; Saeed Amir Aslanzadeh
Journal:  J Mol Model       Date:  2021-01-30       Impact factor: 1.810

4.  Molecular vibrational spectroscopy characterization of epoxy graphene oxide from density functional calculations.

Authors:  Bo Liu; Hongjuan Sun; Tongjiang Peng; Guangfu Ji
Journal:  J Mol Model       Date:  2012-12-09       Impact factor: 1.810

5.  Global and local reactivity indexes applied to understand the chemistry of graphene oxide and doped graphene.

Authors:  Diego Cortés Arriagada
Journal:  J Mol Model       Date:  2012-10-21       Impact factor: 1.810

6.  Investigating the electronic properties of silicon nanosheets by first-principles calculations.

Authors:  Ernesto Chigo Anota; Alejandro Bautista Hernández; Miguel Castro; Gregorio Hernández Cocoletzi
Journal:  J Mol Model       Date:  2011-09-25       Impact factor: 1.810

7.  Influence of point defects on the electronic properties of boron nitride nanosheets.

Authors:  Ernesto Chigo Anota; Ramses E Ramírez Gutiérrez; Alejandro Escobedo Morales; Gregorio Hernández Cocoletzi
Journal:  J Mol Model       Date:  2011-09-27       Impact factor: 1.810

8.  A first principle study of the structural, electronic, and temperature-dependent thermodynamic properties of graphene/MoS2 heterostructure.

Authors:  Md Tanver Hossain; Md Ashiqur Rahman
Journal:  J Mol Model       Date:  2020-02-01       Impact factor: 1.810

9.  On the influence of point defects on the structural and electronic properties of graphene-like sheets: a molecular simulation study.

Authors:  Ernesto Chigo Anota; Alejandro Escobedo-Morales; Martin Salazar Villanueva; Odilon Vázquez-Cuchillo; Efrain Rubio Rosas
Journal:  J Mol Model       Date:  2012-10-14       Impact factor: 1.810

10.  Arsenic interactions with a fullerene-like BN cage in the vacuum and aqueous phase.

Authors:  Javad Beheshtian; Ali Ahmadi Peyghan; Zargham Bagheri
Journal:  J Mol Model       Date:  2012-10-13       Impact factor: 1.810
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