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Infrared properties of single-walled carbon nanotubes calculated from first principles
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10.1063/1.3283921
/content/aip/journal/jap/107/2/10.1063/1.3283921
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/2/10.1063/1.3283921

Figures

Image of FIG. 1.
FIG. 1.

Calculated IR spectra for six zigzag SWNTs.

Image of FIG. 2.
FIG. 2.

Frequencies of IR-active modes as a function of for various zigzag SWNTs.

Image of FIG. 3.
FIG. 3.

Sketch of the atomic displacements in the three IR-active modes of the (10,0) SWNT: from left to right: , , and . The corresponding frequencies and induced dipole moments are also given. Here, the red and green balls represent the two kinds of inequivalent carbon atoms of the SWNTs in a unit cell.

Image of FIG. 4.
FIG. 4.

Calculated IR spectrum of chiral (4,2) SWNT.

Tables

Generic image for table
Table I.

Optimized structural parameters and the RBM frequencies of calculated SWNTs. is the lattice constant along the tube axis, is the average diameter, and is the RBM frequency. The values in the brackets are the reference data from Ref. 42 .

Generic image for table
Table II.

The calculated frequencies of IR-active modes for zigzag SWNTs.

Generic image for table
Table III.

The calculated frequencies of IR-active modes for chiral (4,2) SWNT.

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/content/aip/journal/jap/107/2/10.1063/1.3283921
2010-01-25
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Infrared properties of single-walled carbon nanotubes calculated from first principles
http://aip.metastore.ingenta.com/content/aip/journal/jap/107/2/10.1063/1.3283921
10.1063/1.3283921
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