NDLI: A theoretical study on surface modification of a nanosized BC$_{3}$ tube using C$_{2}$H$

Content Provider	Springer Nature Link
Author	Moradi, Morteza ei, Maziar Peyghan, Ali Ahmadi
Copyright Year	2013
Abstract	Chemical functionalization of a BC$_{3}$ nanotube (BC$_{3}$NT) with C$_{2}$X$_{4}$ (X = –H, –F, –CH$_{2}$F, –CN, –NH$_{2}$, –NO$_{2}$, –CH$_{3}$, and –OCH$_{3}$) was investigated by density functional theory calculations. It was found that C$_{2}$H$_{4}$ prefers to be added to a B–C bond of the tube wall. The interaction energies are calculated to be ranging from −0.03 to −40.32 kcal/mol, and their relative magnitude order is found to be as follows: C$_{2}$F$_{4}$ > C$_{2}$(NH$_{2}$)$_{4}$ > C$_{2}$H$_{4}$ > C$_{2}$(NO$_{2}$)$_{4}$ > C$_{2}$(OCH$_{3}$)$_{4}$ > C$_{2}$(CN$_{4}$)$_{2}$ > C$_{2}$(CH$_{3}$)$_{4}$ > C$_{2}$(CH$_{2}$F)$_{4}$. For chemically modified BC$_{3}$NTs with various functional groups, the functionalization energy can be correlated with the trend of relative electron-withdrawing or electron-donating capability of the adsorbates. The calculated density of states shows that the functionalization of BC$_{3}$NT with these functional groups (except C$_{2}$(NO$_{2}$)$_{4}$) can be generally classified as a certain type of “electronically harmless modification”. We believe that the preservation of electronic properties of BC$_{3}$NTs coupled with the enhancement of solubility may render the chemical modification to be an effective way for the purification of BC$_{3}$NTs. The insight provided by this theoretical study may also assist future development of BC$_{3}$NTs with targeted chemoselectivity through chemical functionalization.
Starting Page	221
Ending Page	229
Page Count	9
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	25
Issue Number	1
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2013-04-30
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Boron carbide nanotube DFT Functionalization B3LYP Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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