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Progressive structural and electronic properties of nano-structured carbon atomic chains
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10.1063/1.4805047
/content/aip/journal/jap/113/19/10.1063/1.4805047
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/19/10.1063/1.4805047

Figures

Image of FIG. 1.
FIG. 1.

Relaxed representative geometries for -atom short carbon chains constrained by two AGNRs. Panel (a): a 9-atom chain held between 4-AGNR [referred to as 4-AGNR-C in the text); panel (b): an 4-atom chain held between 4-AGNR [referred to as 4-AGNR-C in the text); panel (c): a 5-atom chain held straight between 5-AGNR [referred to as 5-AGNR-C- in the text); panel (d): a 4-atom chain straight between 5-AGNR [referred to as 5-AGNR-C in the text). The upper and lower parts of each panel show charge density plots for S half-occupied and S unoccupied electronic band states, respectively. The total electronic charge density distribution along the carbon chains is shown as: (e) 4-AGNR-C, (g) 4-AGNR-C, (h) 5-AGNR-C- , and (f) 5-AGNR-C.

Image of FIG. 2.
FIG. 2.

Density of states around the Fermi level () for 4-AGNR-C ( = 4–9) with carbon chain of different lengths. For comparison, band structure and density of states of a 4-AGNR are also shown. The Fermi level is set at 0 eV. (a) 4-AGNR, (b) 4-AGNR-C, (c) 4-AGNR-C, (d) 4-AGNR-C, (e) 4-AGNR-C, (f) 4-AGNR-C, and (g) 4-AGNR-C.

Image of FIG. 3.
FIG. 3.

Density of states around the Fermi level () for 5-AGNR-C ( = 4–9) with carbon chain of different lengths. For comparison, band structure and density of states of a 5-AGNR are also shown. The Fermi level is set at 0 eV. (a) 5-AGNR, (b) 5-AGNR-C, (c) 5-AGNR-C, (d) 5-AGNR-C, (e) 5-AGNR-C, (f) 5-AGNR-C, (g) 5-AGNR-C, and (h) 5-AGNR-C- .

Image of FIG. 4.
FIG. 4.

(a) Density of states at the Fermi level () as a function of the number of the carbon atoms in the chain for 4-AGNR-C and 5-AGNR-C ( = 4–9). (b) Normalized DOS around the fermi level for 4-AGNR-C and (c) 5-AGNR-C ( = 4–9).

Tables

Generic image for table
Table I.

The calculated lengths of the C-C bonds labelled , , , , , , , , , (in Å) for odd- and even-numbered chains for 4-AGNR-C and 5-AGNR-C.

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/content/aip/journal/jap/113/19/10.1063/1.4805047
2013-05-16
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Progressive structural and electronic properties of nano-structured carbon atomic chains
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/19/10.1063/1.4805047
10.1063/1.4805047
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