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Effects of vacancy-carboxyl pair functionalization on electronic properties of carbon nanotubes
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10.1063/1.2364844
/content/aip/journal/apl/89/17/10.1063/1.2364844
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/17/10.1063/1.2364844
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) (a) Motif of a central vacant atomic site within a hexagonal region of the (10,0) SWNT. The carbon atoms around the site are labeled as C1, C2, and , respectively. Optimized local morphologies of V-Z-SWNTs with COOH groups: (b) COOH-P and (c) COOH-T. Gray, red, and white balls correspond to C, O, and H atoms, respectively. The newly formed C–C bond is denoted by yellow.

Image of FIG. 2.
FIG. 2.

(Color online) Band structures and total/local density of states (DOS). (a) Pristine V-Z-SWNTs without adsorption of the COOH group, with the axial density of vacancies of , corresponding to the supercell size of along the axis. [(b)–(d)] COOH-functionalized V-Z-SWNTs with various axial densities of COOH-vacancy pairs: (b) , (c) , and (d) . “Total,” “C1,” and “COOH” represent the DOS of the whole system, the carbon atom at C1 site, and the COOH group, respectively. The Fermi level is indicated with red dashed line.

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/content/aip/journal/apl/89/17/10.1063/1.2364844
2006-10-27
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effects of vacancy-carboxyl pair functionalization on electronic properties of carbon nanotubes
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/17/10.1063/1.2364844
10.1063/1.2364844
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