First principles calculations of Si doped fullerenes: Structural and electronic localization properties in C59Si and C58Si2

1999 ◽  
Vol 111 (15) ◽  
pp. 6787-6796 ◽  
Author(s):  
I. M. L. Billas ◽  
C. Massobrio ◽  
M. Boero ◽  
M. Parrinello ◽  
W. Branz ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Doped Fullerenes ◽  
Si Doped ◽  
Electronic Localization

Stable ferromagnetic state in Si-doped AlN with cation vacancies: Ab-initio study

2016 ◽  
Vol 05 (03) ◽  
pp. 1650017
Author(s):  
Sandhya Chintalapati ◽  
Yuan Ping Feng
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Magnetic Moments ◽  
Ferromagnetic State ◽  
First Principles Calculations ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Spin Polarized ◽  
Si Doped

The magnetic property of Si-doped AlN with Al-vacancy is studied using first principles calculations based on spin polarized density functional theory. The Si dopant alone does not introduce the magnetic moment in AlN. However, the doping of Si in AlN reduces the formation energy caused by Al-vacancy, and stabilizes the spin polarized state. The magnetic moments are mainly localized on N atoms surrounding the defect. The strong ferromagnetic state is obtained in AlN due to the combined role of Al-vacancy and Si-dopant.

Ag Supported Si-Doped Graphene for Hydrogen Sulphide Detection: A First-Principles Investigation

2012 ◽  
Vol 602-604 ◽  
pp. 37-40
Author(s):  
Xian Qin ◽  
Qing Yuan Meng ◽  
Yu Fei Gao
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
Density Of States ◽  
Hydrogen Sulphide ◽  
First Principles ◽  
First Principles Calculations ◽  
Net Charge ◽  
Charge Density Difference ◽  
Doped Graphene ◽  
Si Doped

The adsorption of H2S molecule on Si-doped and Ag supported Si-doped graphene is studied by first-principles calculations. We find that the H2S floats on the Si-doped graphene sheet, indicating a weak physisorption. The calculated net charge transfer, charge density difference and density of states give evidence that the adsorption of H2S on Ag supported Si-doped graphene is by chemisorption. Moreover, the desorption and dissociation of H2S adsorbed on Ag supported Si-doped graphene occur at the external electric field of 1.4 and -0.8 V/Å, respectively. Therefore, the Ag supported Si-doped graphene can be expected to be a novel sensor for the detection of H2S gas.

Ab Initio Study of Si Doped Carbon Nanotubes: Electronic and Structural Properties

2001 ◽  
Vol 675 ◽  
Author(s):  
A. Fazzio ◽  
R. J. Baierle ◽  
Solange B. Fagan ◽  
Ronaldo Mota ◽  
Antônio J. R. da Silva
Keyword(s):  
Carbon Nanotubes ◽  
Structural Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Si Doped ◽  
Silicon Doped ◽  
Electronic And Structural Properties

ABSTRACTWe report the electronic and structural properties of silicon doped carbon nanotubes using first principles calculations based on the density-functional theory. In the doped metallic nanotube a resonant state appears about 0.7 eV above the Fermi level and for the semiconductor tube the Si introduces an empty level at approximately 0.6 eV above the top of the valence band.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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