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First-principles study of the covale...

Jha, Sanjiv Kumar.

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First-principles study of the covalently functionalized graphene.

Record Type:	Electronic resources : Monograph/item
Title/Author:	First-principles study of the covalently functionalized graphene./
Author:	Jha, Sanjiv Kumar.
Description:	180 p.
Notes:	Source: Dissertation Abstracts International, Volume: 76-10(E), Section: B.
Contained By:	Dissertation Abstracts International76-10B(E).
Subject:	Condensed matter physics. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3663300
ISBN:	9781321867329

First-principles study of the covalently functionalized graphene.
Jha, Sanjiv Kumar.

First-principles study of the covalently functionalized graphene. - 180 p.

Source: Dissertation Abstracts International, Volume: 76-10(E), Section: B.

Thesis (Ph.D.)--New Mexico State University, 2015.

Theoretical investigations of nanoscale systems, such as functionalized graphene, present major challenges to conventional computational methods employed in quantum chemistry and solid state physics. The properties of graphene can be affected by chemical functionalization. The surface functionalization of graphene offers a promising way to increase the solubility and reactivity of graphene for use in nanocomposites and chemical sensors. Covalent functionalization is an efficient way to open band-gap in graphene for applications in nanoelectronics.

ISBN: 9781321867329Subjects--Topical Terms:

3173567
Condensed matter physics.

First-principles study of the covalently functionalized graphene.
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020 $a 9781321867329
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100 1 $a Jha, Sanjiv Kumar. $3 3184214
245 1 0 $a First-principles study of the covalently functionalized graphene.
300 $a 180 p.
500 $a Source: Dissertation Abstracts International, Volume: 76-10(E), Section: B.
500 $a Adviser: Igor Vasiliev.
502 $a Thesis (Ph.D.)--New Mexico State University, 2015.
520 $a Theoretical investigations of nanoscale systems, such as functionalized graphene, present major challenges to conventional computational methods employed in quantum chemistry and solid state physics. The properties of graphene can be affected by chemical functionalization. The surface functionalization of graphene offers a promising way to increase the solubility and reactivity of graphene for use in nanocomposites and chemical sensors. Covalent functionalization is an efficient way to open band-gap in graphene for applications in nanoelectronics.
520 $a We apply ab initio computational methods based on density functional theory to study the covalent functionalization of graphene with benzyne (C6H4), tetracyanoethylene oxide (TCNEO), and carboxyl (COOH) groups. Our calculations are carried out using the SIESTA and Quantum-ESPRESSO electronic structure codes combined with the generalized gradient (GGA) and local density approximations (LDA) for the exchange correlation functionals and norm-conserving Troullier-Martins pseudopotentials. Calculated binding energies, densities of states (DOS), band structures, and vibrational spectra of functionalized graphene are analyzed in comparison with the available experimental data. Our calculations show that the reactions of [2 + 2] and [2 + 4] cycloaddition of C6H4 to the surface of pristine graphene are exothermic, with binding energies of --0.73 eV and --0.58 eV, respectively. Calculated band structures indicate that the [2 + 2] and [2 + 4] attachments of benzyne results in opening small band gap in graphene.
520 $a The study of graphene--TCNEO interactions suggests that the reaction of cycloaddition of TCNEO to the surface of pristine graphene is endothermic. On the other hand, the reaction of cycloaddition of TCNEO is found to be exothermic for the edge of an H-terminated graphene sheet. Simulated Raman and infrared spectra of graphene functionalized with TCNEO are consistent with experimental results.
520 $a The Raman (non-resonant) and infrared (IR) spectra of graphene functionalized with carboxyl (COON) groups are studied in graphene with no surface defects, di-vacancies (DV), and Stone-Wales (SW) defects. Simulated Raman and IR spectra of carboxylated graphene are consistent with available experimental results. Computed vibrational spectra of carboxylated graphene show that the presence of point defects near the functionalization site affect the Raman and IR spectroscopic signatures of the functionalized graphene.
590 $a School code: 0143.
650 4 $a Condensed matter physics. $3 3173567
650 4 $a Materials science. $3 543314
690 $a 0611
690 $a 0794
710 2 $a New Mexico State University. $3 783784
773 0 $t Dissertation Abstracts International $g 76-10B(E).
790 $a 0143
791 $a Ph.D.
792 $a 2015
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3663300