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

Usanmaz, D.
Srivastava, G. P.
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 center dot center dot center dot C=C=C=C center dot center dot center dot (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 center dot center dot center dot C-C C-C C center dot center dot center dot (as in polyyne). (C) 2013 AIP Publishing LLC.


Progressive changes in surface structure and electronic properties on Si(001) surface by CaF2 adsorption
Alzahrani, A. Z.; Usanmaz, D. (AIP Publishing, 2011-06-15)
Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the atomic geometry and electronic structures of calcium fluoride (CaF2) on the Si(001) surface. We have considered the experimentally observed (2 x 1) and (3 x 1) reconstructions with different bonding configurations of the CaF2 molecule on the Si(001) surface. Our total energy calculations suggest that the (3 x 1) structure is slightly more preferable than the (2 x 1). The key structural par...
Defect-controlled transport properties of metallic atoms along carbon nanotube surfaces
Barinov, Alexei; Toffoli, Hande; Fabris, Stefano; Gregoratti, Luca; Aballe, Lucia; Dudin, Pavel; Baroni, Stefano; Kiskinova, Maya (American Physical Society (APS), 2007-07-01)
The diffusion mechanism of indium atoms along multiwalled carbon nanotubes is studied by means of photoemission spectromicroscopy and density functional theory calculations. The unusually high activation temperature for diffusion (approximate to 700 K), the complex C 1s and In 3d(5/2) spectra, and the calculated adsorption energies and diffusion barriers suggest that the indium transport is controlled by the concentration of defects in the C network and proceeds via hopping of indium adatoms between C vacan...
Singularities of spectra of infrared reflection of tertiary compounds of the type T1BX2
Hasanlı, Nızamı; Khomutova, M.D.; Sardarly, R.M.; Tagorov, V.I. (Springer Science and Business Media LLC, 1977-07-01)
The frequencies of lattice vibrations are calculated for compounds of the type T1BX2 on the basis of the linear-chain model. The calculated frequencies are compared with experimental values for TlGaS2 and TlGaSe2. The good agreement between the calculated and experimental frequencies serves as proof of the applicability of the linear-chain model to compounds of the T1BX2 type. The proposed method of calculation of frequencies makes it possible to predict the theoretical frequencies of lattice vibrations of ...
Experimental Insights into the Nanostructure of the Cores of Topological Defects in Liquid Crystals
Wang, Xiaoguang; Kim, Young-Ki; Büküşoğlu, Emre; Zhang, Bo; Miller, Daniel S; Abbott, Nicholas L (American Physical Society (APS), 2016-04-04)
The nanoscopic structure of the cores of topological defects in anisotropic condensed matter is an unresolved issue, although a number of theoretical predictions have been reported. In the experimental study reported in this Letter, we template the assembly of amphiphilic molecules from the cores of defects in liquid crystals and thereby provide the first experimental evidence that the cores of singular defects that appear optically to be points (with strength m = +1) are nanometer-sized closed-loop, discli...
Theoretical investigation of charge accumulation layer on the Bi-induced InAs(111)-(2 x 2) surface
Ozkaya, S.; Usanmaz, D.; ÇAKMAK, MELEK; Alkan, B.; Ellialtıoğlu, Süleyman Şinasi (AIP Publishing, 2014-04-28)
Based on pseudopotential method and density functional theory, we have investigated the stability, atomic geometry, and detailed electronic structures for Bi adsorbates on the InAs(111)-(2 x 2) surface with three different sites: (i) T-4 (Bi trimer centered on T-4 site), (ii) H-3 (Bi trimer centered on H-3 site), and (iii) T-4-H-3 (which is formed by trimers with opposite orientations: one centered on a T-4 site and the other on a H-3). Our total energy calculations suggest that adsorption on the T-4-H-3 si...
Citation Formats
D. Usanmaz and G. P. Srivastava, “Progressive structural and electronic properties of nano-structured carbon atomic chains,” JOURNAL OF APPLIED PHYSICS, pp. 0–0, 2013, Accessed: 00, 2020. [Online]. Available: