Atomic and electronic structure of rigid carbon atomic chains

Demet Usanmaz; G. P. Srivastavab

doi:10.1002/pssa.201200018

Atomic and electronic structure of rigid 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"> We have reported, from  ab initio  calculations, on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated armchair graphene nanoribbons (AGNR) and zig-zag graphene nanoribbons (ZGNR). Several lengths ( N  = 2–9 atoms) and forms of the chains have been considered. All models are found to be metallic in nature, with chemical bonding more like  <img src="https://onlinelibrary.wiley.com/cms/asset/090898a3-3f63-4c23-b753-b9f8010cc051/tex2gif-ueqn-1.gif"/>  (as in polyyne) for odd-numbered chains and  <img src="https://onlinelibrary.wiley.com/cms/asset/49e0ee4c-d682-4c1a-aefc-305fdf586a97/tex2gif-ueqn-2.gif"/>  (as in cumulene) for even numbered chains. An examination of the variation of the density of states (DOS) near the Fermi level with chain length suggests the possibility for tunability of the metallic property of short carbon chains. </div>

Original language	American English
Journal	Physica Status Solidi: Applications and Materials Science
Volume	209
DOIs	https://doi.org/10.1002/pssa.201200018
State	Published - Jul 20 2012

Disciplines

Physical Sciences and Mathematics
Physics

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title = "Atomic and electronic structure of rigid carbon atomic chains",

abstract = " We have reported, from  ab initio  calculations, on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated armchair graphene nanoribbons (AGNR) and zig-zag graphene nanoribbons (ZGNR). Several lengths ( N  = 2–9 atoms) and forms of the chains have been considered. All models are found to be metallic in nature, with chemical bonding more like   (as in polyyne) for odd-numbered chains and   (as in cumulene) for even numbered chains. An examination of the variation of the density of states (DOS) near the Fermi level with chain length suggests the possibility for tunability of the metallic property of short carbon chains. ",

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doi = "10.1002/pssa.201200018",

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T1 - Atomic and electronic structure of rigid carbon atomic chains

AU - Usanmaz, Demet

AU - Srivastavab, G. P.

PY - 2012/7/20

Y1 - 2012/7/20

N2 - We have reported, from  ab initio  calculations, on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated armchair graphene nanoribbons (AGNR) and zig-zag graphene nanoribbons (ZGNR). Several lengths ( N  = 2–9 atoms) and forms of the chains have been considered. All models are found to be metallic in nature, with chemical bonding more like   (as in polyyne) for odd-numbered chains and   (as in cumulene) for even numbered chains. An examination of the variation of the density of states (DOS) near the Fermi level with chain length suggests the possibility for tunability of the metallic property of short carbon chains.

AB - We have reported, from  ab initio  calculations, on the changes in the electronic and structural properties of short carbon atomic chains held rigidly between hydrogenated armchair graphene nanoribbons (AGNR) and zig-zag graphene nanoribbons (ZGNR). Several lengths ( N  = 2–9 atoms) and forms of the chains have been considered. All models are found to be metallic in nature, with chemical bonding more like   (as in polyyne) for odd-numbered chains and   (as in cumulene) for even numbered chains. An examination of the variation of the density of states (DOS) near the Fermi level with chain length suggests the possibility for tunability of the metallic property of short carbon chains.

UR - https://onlinelibrary.wiley.com/doi/abs/10.1002/pssa.201200018

U2 - 10.1002/pssa.201200018

DO - 10.1002/pssa.201200018

M3 - Article

VL - 209

JO - Physica Status Solidi: Applications and Materials Science

JF - Physica Status Solidi: Applications and Materials Science

ER -

Atomic and electronic structure of rigid carbon atomic chains

Abstract

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