| |
 |
UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-22 2:07 |
 |
|
|
|
Conference: Bucharest University Faculty of Physics 2015 Meeting
Section: Solid State Physics and Materials Science
Title:
Complete simulation of spirographene electronic structure
Authors:
Alexei ZUBAREV (1), Daniela ENCIU (1,2), Ioan STAMATIN (1)
Affiliation:
1) Faculty of Physics, University of Bucharest, Romania
2) INCAS − National Institute for Aerospace Research “Elie Carafoli” 220 Blvd Iuliu Maniu, Bucharest 061126, Romania
E-mail
alxzubarev@gmail.com
Keywords:
nano-carbon, spirographene, density functional theory
Abstract:
Carbon is a chemical element with wonderful properties due to the of chemical organization. From antiquity, three forms of carbon were known: graphite, diamond and amorphous form. In the end of XX century, nanoforms of carbon had been discovered, like graphene, fullerene and nanotubes. The new forms of carbon were very attractive for different applications in electronics, sensors, photovoltaics and medicine. The existence of new carbon nanostructures is an important question for the material science and organic chemistry research. Using the results obtained by Hoffman and Bucknum in 1994 we propose the existence of 2D spiroconjugated form of nanocarbon: Spirographene. In this work, we simulate the electronic structure of this exotic material using SIESTA package. In the framework of density functional theory, we determined, with high precision, the crystalline structure of the material, the electronic bands, the absorption and emission spectra and the Van Hover singularities. The obtained results can be used for design new electronic devices and other applications. The discovered material presumably can be used in solar cells, sensor and electronic devices.
References:
[1] Gleiter, Rolf, et al. "Donor‐Acceptor Spiro‐Compounds—Syntheses, Structures, and Electronic Properties." Chemische Berichte 127.11 (1994): 2215-2224.
|
|
|
|