Discerning Site Selectivity on Graphene Nanoflakes Using Conceptual Density Functional Theory Based Reactivity Descriptors
IR@CECRI: CSIR-Central Electrochemical Research Institute, Karaikudi
View Archive Info| Field | Value | |
| Title |
Discerning Site Selectivity on Graphene Nanoflakes Using
Conceptual Density Functional Theory Based Reactivity Descriptors
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| Creator |
Nazrulla, Mohammed Azeezulla
Sailaja , K. Phani, K.L.N. |
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| Subject |
Electrodics and Electrocatalysis
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| Description |
Graphene nanoflakes (GNFs) have more configurational degrees
of freedom as compared to Graphene nanoribbons (GNRs) and are viable
candidates for future nanodevices. GNFs can be devised with disparate
geometries, and their electronic properties can be fine-tuned by genuine
chemical functionalization. Hence, it is vital to know specific sites on GNFs
where reaction is most feasible for chemical functionalization with donor−
acceptor functional groups (nucleophiles/electrophiles). Here, we present spinpolarized
and dispersion-corrected density functional theory based relative
reactivity descriptor calculations to shed light on the reactivity pattern in smallsized
GNFs. To have a clear understanding on the structure−property
relationship, we consider GNFs with 24, 42, and 54 carbon atoms having
various edges, namely, fully armchair, armchair/zigzag (arm-zig), and fully
zigzag. All the edge atoms are saturated by hydrogen atoms. On the basis of the
symmetry of the GNFs, susceptibility of assorted reactive sites pertinent to nucleophilic and electrophilic attacks is anticipated
using relative reactivity descriptors. Further, we validate these relative reactivity descriptors for nucleophilic attack on armchair-
C24H14 and zigzag-C24H12 by explicit adsorption of OH−, NH2
−, and H2O molecules. Our study reveals that the reactivity pattern
varies in small-sized GNFs as a function of shape. Importantly, few specific structural isomers have alternate Lewis acid−base
pairs. It also manifests how the reactivity of peripheral and interior carbon atoms differ with shape and size of GNFs. With a
discernment on site selectivity, GNFs can be functionalized by proper donor−acceptor groups at specific sites and hence can be
used as potential candidates for molecular- and nanoelectronics
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| Publisher |
American Chemical Society
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| Date |
2014
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://cecri.csircentral.net/3125/1/037-2014.pdf
Nazrulla, Mohammed Azeezulla and Sailaja , K. and Phani, K.L.N. (2014) Discerning Site Selectivity on Graphene Nanoflakes Using Conceptual Density Functional Theory Based Reactivity Descriptors. Journal of Physical Chemistry C, 118. pp. 23058-23069. ISSN 1932-7447 |
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| Relation |
http://www.pubs.acs.org/JPCC
http://cecri.csircentral.net/3125/ |
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