scholarly journals On the spectral features of dangling bonds in CH4/H2O amorphous ice mixtures

2021 ◽  
Vol 23 (15) ◽  
pp. 9532-9538
Author(s):  
Belén Maté ◽  
Miguel Á. Satorre ◽  
Rafael Escribano
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Spectral Features ◽  
Dangling Bond ◽  
Dangling Bonds ◽  
Functional Theory ◽  
Frequency Shifts ◽  
Amorphous Ice

Dangling bond bands of pure H2O and CH4/H2O ice mixtures are studied at density functional theory levels. Agreement with experiments on frequency shifts and intensity enhancements of infrared dangling bond bands was found.

COMPLEX DONORS IN NITROGEN-DOPED DIAMOND

2004 ◽  
Vol 03 (04n05) ◽  
pp. 455-461
Author(s):  
YING DAI ◽  
ANYI LI ◽  
YING ZHANG ◽  
SHENGHAO HAN
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Shallow Donor ◽  
Dangling Bond ◽  
Single Vacancy ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Ultrananocrystalline Diamond ◽  
Cluster Methods ◽  
Donor Character

Several Nitrogen (N)-hydrogen(H), N-dangling bond (DB) and N-single vacancy (V) complexes as the possible donor centers in diamond have been investigated using both supercell and cluster methods within the frame of density functional theory. We have found that the H—N—N—H complex exhibits shallower donor character than that of the N—H—N center discussed by Miyazaki et al.1 and it is one of the possible effective shallow donor centers in crystalline diamond. We conclude that the N—V related complex demonstrates a character of shallow donors and it should be one of the possible donor centers for the ultrananocrystalline diamond (UNCD) films, which are responsible for the n-type high conductivity of these films.

Identifying and explaining vibrational modes of quinacridones via temperature-resolved terahertz spectroscopy: absorption experiments and solid-state density functional theory simulations

2020 ◽  
Vol 22 (35) ◽  
pp. 19672-19679 ◽  
Author(s):  
A. D. Squires ◽  
Adam J. Zaczek ◽  
R. A. Lewis ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
Spectral Features ◽  
Thermal Contraction ◽  
Vibrational Modes ◽  
Functional Theory

New spectral features and anomalous shifting of vibrational modes of beta quinacridone are revealed, unusual thermal contraction the likely origin.

Nitrogen Passivation of (0001) 4H-SiC Dangling Bonds

2008 ◽  
Vol 600-603 ◽  
pp. 469-472
Author(s):  
Gary Pennington ◽  
C.R. Ashman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Dangling Bonds ◽  
Functional Theory ◽  
Oxide Deposition ◽  
Experimental Findings

We report a density functional theory study of N and NO passivation of surface dangling bonds at the Si-face of (0001) 4H-SiC. Results agree with many key experimental findings in nitrogen processed devices including: observed interface N coverage and characteristic changes in Dit. Dangling bonds at the SiC surface are fully passivated by 1/3 ML N or NO coverage. Upon passivation the surface is found to incur negligible strain and no reconstruction. Allowing atomic O to interact with the 1/3 ML N or NO passivated surface, we find oxygen prefers to incorporate into SiO2 rather than adsorb to the surface. This indicates the possibility of oxide deposition onto nitrogen passivated (0001) 4H-SiC surfaces.

scholarly journals Оптическое поглощение гибридных молекулярных кластеров С-=SUB=-32-=/SUB=-Н-=SUB=-24-=/SUB=-, С-=SUB=-32-=/SUB=-Н-=SUB=-36-=/SUB=- на основе фрагментов даймондена и графена

2021 ◽  
Vol 47 (4) ◽  
pp. 19
Author(s):  
М.С. Чекулаев ◽  
С.Г. Ястребов
Keyword(s):  
Density Functional Theory ◽  
Interstellar Medium ◽  
Density Functional ◽  
Extinction Spectrum ◽  
Molecular Clusters ◽  
Time Dependent ◽  
Dangling Bonds ◽  
Functional Theory ◽  
Extinction Spectra ◽  
The Density Functional Theory

Using the density functional theory (DFT), the geometry optimised for molecular clusters C32H24 and C32H36, constructed with a hybrid of fragments of diamondene and graphene with the dangling bonds passivated with hydrogen. The time-dependent DFT allowed calculating molar extinction spectra of the clusters. The comparison of the calculated spectra with the results of astrophysical observations evidence on a possible contribution of the clusters to the extinction spectrum of light by the carbon-based constituent of the interstellar medium.

The role of terahertz polariton absorption in the characterization of crystalline iron sulfate hydrates

2015 ◽  
Vol 17 (14) ◽  
pp. 9326-9334 ◽  
Author(s):  
Michael T. Ruggiero ◽  
Tiphaine Bardon ◽  
Matija Strlič ◽  
Philip F. Taday ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
State Density ◽  
Iron Sulfate ◽  
Spectral Features ◽  
Terahertz Frequency ◽  
Functional Theory

Solid-state density functional theory indicates that polariton absorption plays a central role in understanding the identifying terahertz-frequency spectral features of hydrated iron sulfate compounds.

Effects of dangling bonds and diameter on the electronic and optical properties of InAs nanowires

RSC Advances ◽  
2015 ◽  
Vol 5 (30) ◽  
pp. 23320-23325 ◽  
Author(s):  
E. Gordanian ◽  
S. Jalali-Asadabadi ◽  
Iftikhar Ahmad ◽  
S. Rahimi ◽  
M. Yazdani-Kachoei
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Properties ◽  
Density Functional ◽  
Dangling Bonds ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory ◽  
Inas Nanowires

In this article we explore the effects of dangling bonds and diameter on the electronic properties of the wurtzite InAs nanowires (NWs) using the density functional theory.

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