Progressive structural and electronic properties of nano-structured carbon atomic chains

Demet Usanmaz; G. P. Srivastavab

doi:10.1063/1.4805047

Progressive structural and electronic properties of nano-structured carbon atomic chains

Demet Usanmaz, G. P. Srivastavab

Kettering University

Research output: Contribution to journal › Article › peer-review

Abstract

<div class="line" id="line-14"> Ab initio  calculations, based on the planewave pseudopotential method and the density functional theory, have been reported on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated thin armchair graphene nanoribbons ( N a -AGNR) of dimer line numbers  N a  = 4 and 5. We have considered chains of several lengths ( n  = 4–9 atoms) and with different forms of attachment with the AGNRs. It is found that odd-numbered chains are metallic in nature, with chemical bonding more like  &ctdot;C C C C&ctdot; &ctdot;  (as in cumulene). Even numbered chains show semiconductor structure when held between 4-AGNR and semi-metallic nature when held between 5-AGNR, in both cases characterized by chemical bonding more like  &ctdot;C C C C C&ctdot; &ctdot;  (as in polyyne).</div><div class="line" id="line-544"> </div><div class="line" id="line-547"> </div>

Original language	American English
Journal	Journal of Applied Physics
Volume	113
DOIs	https://doi.org/10.1063/1.4805047
State	Published - Apr 29 2013

Disciplines

Physical Sciences and Mathematics
Physics

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title = "Progressive structural and electronic properties of nano-structured carbon atomic chains",

abstract = " Ab initio  calculations, based on the planewave pseudopotential method and the density functional theory, have been reported on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated thin armchair graphene nanoribbons ( N a -AGNR) of dimer line numbers  N a  = 4 and 5. We have considered chains of several lengths ( n  = 4–9 atoms) and with different forms of attachment with the AGNRs. It is found that odd-numbered chains are metallic in nature, with chemical bonding more like  &ctdot;C C C C&ctdot; &ctdot;  (as in cumulene). Even numbered chains show semiconductor structure when held between 4-AGNR and semi-metallic nature when held between 5-AGNR, in both cases characterized by chemical bonding more like  &ctdot;C C C C C&ctdot; &ctdot;  (as in polyyne). ",

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doi = "10.1063/1.4805047",

language = "American English",

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TY - JOUR

T1 - Progressive structural and electronic properties of nano-structured carbon atomic chains

AU - Usanmaz, Demet

AU - Srivastavab, G. P.

PY - 2013/4/29

Y1 - 2013/4/29

N2 - Ab initio  calculations, based on the planewave pseudopotential method and the density functional theory, have been reported on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated thin armchair graphene nanoribbons ( N a -AGNR) of dimer line numbers  N a  = 4 and 5. We have considered chains of several lengths ( n  = 4–9 atoms) and with different forms of attachment with the AGNRs. It is found that odd-numbered chains are metallic in nature, with chemical bonding more like  &ctdot;C C C C&ctdot; &ctdot;  (as in cumulene). Even numbered chains show semiconductor structure when held between 4-AGNR and semi-metallic nature when held between 5-AGNR, in both cases characterized by chemical bonding more like  &ctdot;C C C C C&ctdot; &ctdot;  (as in polyyne).

AB - Ab initio  calculations, based on the planewave pseudopotential method and the density functional theory, have been reported on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated thin armchair graphene nanoribbons ( N a -AGNR) of dimer line numbers  N a  = 4 and 5. We have considered chains of several lengths ( n  = 4–9 atoms) and with different forms of attachment with the AGNRs. It is found that odd-numbered chains are metallic in nature, with chemical bonding more like  &ctdot;C C C C&ctdot; &ctdot;  (as in cumulene). Even numbered chains show semiconductor structure when held between 4-AGNR and semi-metallic nature when held between 5-AGNR, in both cases characterized by chemical bonding more like  &ctdot;C C C C C&ctdot; &ctdot;  (as in polyyne).

UR - https://aip.scitation.org/doi/10.1063/1.4805047

U2 - 10.1063/1.4805047

DO - 10.1063/1.4805047

M3 - Article

VL - 113

JO - Journal of Applied Physics

JF - Journal of Applied Physics

ER -

Progressive structural and electronic properties of nano-structured carbon atomic chains

Abstract

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