Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms

PIRIZ, SEBASTIÁN; FERNÁNDEZ-WERNER, LUCIANA; PARDO, HELENA; JASEN, PAULA; FACCIO, RICARDO; MOMBRÚ, ÁLVARO W.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Año: 2017 vol. 19 p. 21474 - 21480

1463-9076

&amp;amp;amp;amp;amp;amp;amp;lt;!-- /* Font Definitions */@font-face{font-family:"Cambria Math";panose-1:2 4 5 3 5 4 6 3 2 4;mso-font-charset:0;mso-generic-font-family:auto;mso-font-pitch:variable;mso-font-signature:-536870145 1107305727 0 0 415 0;} /* Style Definitions */p.MsoNormal, li.MsoNormal, div.MsoNormal{mso-style-unhide:no;mso-style-qformat:yes;mso-style-parent:"";margin:0cm;margin-bottom:.0001pt;mso-pagination:widow-orphan;font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:"Times New Roman";mso-ansi-language:ES-TRAD;mso-fareast-language:ES-TRAD;}.MsoChpDefault{mso-style-type:export-only;mso-default-props:yes;font-size:10.0pt;mso-ansi-font-size:10.0pt;mso-bidi-font-size:10.0pt;mso-ansi-language:ES-UY;mso-fareast-language:ES-UY;}@page WordSection1{size:612.0pt 792.0pt;margin:72.0pt 90.0pt 72.0pt 90.0pt;mso-header-margin:36.0pt;mso-footer-margin:36.0pt;mso-paper-source:0;}div.WordSection1{page:WordSection1;}--&amp;amp;amp;amp;amp;amp;amp;gt;Inthis manuscript we present the structural, electronic and mechanical propertiesof edged doped zigzag graphene nanoribbons ZGNRs, doped with fluorine, oxygenand chlorine atoms. The simulations indicate that Cl- and F- doped ZGNRspresent equivalent 2-dimentional Young?s modulus E2D higher thangraphene and H-doped ZGNRs. This is a consequence of the electronic structureof the system, particularly originated from a strong interaction between thedopant atoms localized at the edges. The interaction between dopant atoms atedges is higher for Cl and lower for F and O atoms. This is origin of theobserved trend, in which&amp;amp;amp;amp;amp;amp;amp;lt;!-- /* Font Definitions */@font-face{font-family:"Cambria Math";panose-1:2 4 5 3 5 4 6 3 2 4;mso-font-charset:0;mso-generic-font-family:auto;mso-font-pitch:variable;mso-font-signature:-536870145 1107305727 0 0 415 0;} /* Style Definitions */p.MsoNormal, li.MsoNormal, div.MsoNormal{mso-style-unhide:no;mso-style-qformat:yes;mso-style-parent:"";margin:0cm;margin-bottom:.0001pt;mso-pagination:widow-orphan;font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family:"Times New Roman";mso-ansi-language:ES-TRAD;mso-fareast-language:ES-TRAD;}span.Separator{mso-style-name:Separator;mso-style-unhide:no;}.MsoChpDefault{mso-style-type:export-only;mso-default-props:yes;font-size:10.0pt;mso-ansi-font-size:10.0pt;mso-bidi-font-size:10.0pt;mso-ansi-language:ES-UY;mso-fareast-language:ES-UY;}@page WordSection1{size:612.0pt 792.0pt;margin:72.0pt 90.0pt 72.0pt 90.0pt;mso-header-margin:36.0pt;mso-footer-margin:36.0pt;mso-paper-source:0;}div.WordSection1{page:WordSection1;}--&amp;amp;amp;amp;amp;amp;amp;gt;E2DCl < E2DF< E2DO for allthe analyzed ZGNRs.