Atomic and electronic structure of rigid carbon atomic chains

Date

2012-09-01

Author

Usanmaz, D.
Srivastava, G. P.

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

198
views

0
downloads

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?=?29 atoms) and forms of the chains have been considered. All models are found to be metallic in nature, with chemical bonding more like $\cdots {\rm C}- {\rm C}\equiv {\rm C}- {\rm C}\equiv {\rm C}\cdots $ (as in polyyne) for odd-numbered chains and $\cdots {\rm C} = {\rm C} = {\rm C} = {\rm C}\cdots $ (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.

Subject Keywords

Electrical and Electronic Engineering, Materials Chemistry, Electronic, Optical and Magnetic Materials, Surfaces, Coatings and Films, Surfaces and Interfaces, Condensed Matter Physics

URI

https://hdl.handle.net/11511/64755

Journal

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

DOI

https://doi.org/10.1002/pssa.201200018

Collections

Natural Sciences and Mathematics, Article

Suggestions

OpenMETU
Core

Atomic and electronic structure of group-IV adsorbates on the GaAs(001)-(1 x 2) surface Usanmaz, D.; ÇAKMAK, MELEK; Ellialtıoğlu, Süleyman Şinasi (Elsevier BV, 2009-09-01) Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the atomic and electronic structure of the group-IV adsorbates (C, Si, Ge, Sn, and Pb) on the GaAs(001)-(1 x 2) surface considered in two different models: (i) non-segregated Ga-IV-capped structure and (ii) segregated structure in which the group-IV atoms occupying the second layer while the As atom floats to the surface. The non-segregated structure is energetically more favorable than the se...
Stability analysis of graphene nanoribbons by molecular dynamics simulations Dugan, N.; Erkoç, Şakir (Wiley, 2008-04-01) In this work, stability of graphene nanoribbons are investigated using molecular dynamics. Simulations include heating armchair and zigzag-edged nanoribbons of widths varying between one and nine hexagonal rings until the bonds between carbon atoms start to break. Breaking temperatures and binding energies per atom for different widths are presented for both armchair and zigzag-edged cases. A nontrivial relation between stability and width is observed and discussed.
Electronic structure of carbon nanotubes: AM1-RHF calculations Erkoç, Şakir; Turker, L (Elsevier BV, 1999-07-01) We have investigated the electronic structure of optimized open-ended single-wall carbon nanotubes with armchair and zigzag geometries. The calculations were performed using AM1-RHF semiempirical molecular orbital method. It has been found that the density of states of the zigzag model is more sensitive to the tube size than that of the armchair model.
Molecular-dynamics simulations of surface and bulk properties of Zn, Cd, and ZnCd systems Amirouche, L; Erkoç, Şakir (Wiley, 2004-02-01) Surface and bulk properties of Zn, Cd, and ZnCd systems have been investigated by performing molecular-dynamics simulations using a recently developed empirical many-body potential energy function for these systems, which comprices two- and three-body atomic interactions. Surface reconstruction and multilayer relaxation on clean surfaces, adatom on surface, substitutional atom on surface and bulk materials, and vacancy on surface and bulk materials have been studied extensively. (C) 2004 WILEY-VCH Verlag Gm...
Electronic and structural properties of armchair SWCNT/TiO2(110)-(1 x 2) system Tayran, C.; ÇAKMAK, MELEK; Elliatioglu, S. (Elsevier BV, 2011-03-01) We have presented structural and electronic properties of single-walled carbon nanotubes (CNTs) with armchair chirality on the reconstructed rutile TiO2(110)-(1 x 2) surface by means of ab initio calculations using density functional theory. For the TiO2 surface reconstruction, we have adopted an added-row model which was experimentally proposed in parallel to STM patterns and theoretically agreed by first principle calculations. In this work, we have studied, as examples, two CNTs with different sizes, (3,...

Citation Formats

D. Usanmaz and G. P. Srivastava, “Atomic and electronic structure of rigid carbon atomic chains,” PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, pp. 1738–1743, 2012, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/64755.