First-principles calculation of the Peierls distortion in an infinite linear carbon chain: the contribution of Raman spectroscopy

2007 ◽  
Vol 39 (2) ◽  
pp. 164-168 ◽  
Author(s):  
Alberto Milani ◽  
Matteo Tommasini ◽  
Daniele Fazzi ◽  
Chiara Castiglioni ◽  
Mirella Del Zoppo ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
First Principles ◽  
Carbon Chain ◽  
First Principles Calculation ◽  
Peierls Distortion ◽  
Linear Carbon Chain ◽  
Infinite Linear

Resonance Raman spectroscopy of theS1andS2states of pyrazine: Experiment and first principles calculation of spectra

1995 ◽  
Vol 103 (16) ◽  
pp. 6851-6860 ◽  
Author(s):  
Gerhard Stock ◽  
Clemens Woywod ◽  
Wolfgang Domcke ◽  
Tim Swinney ◽  
Bruce S. Hudson
Keyword(s):  
Raman Spectroscopy ◽  
First Principles ◽  
Resonance Raman Spectroscopy ◽  
Resonance Raman ◽  
First Principles Calculation

scholarly journals Raman Spectroscopy and TEM of Long Linear Carbon Chain Formed in CNT Field Emission Cathode

2020 ◽  
Vol 18 (0) ◽  
pp. 159-163
Author(s):  
Koji Asaka ◽  
Satoshi Toma ◽  
Yahachi Saito
Keyword(s):  
Raman Spectroscopy ◽  
Field Emission ◽  
Carbon Chain ◽  
Field Emission Cathode ◽  
Emission Cathode ◽  
Linear Carbon Chain

scholarly journals New insights into the 1D carbon chain through the RPA

2021 ◽  
Author(s):  
Benjamin Ramberger ◽  
Georg Kresse
Keyword(s):  
Wave Function ◽  
Dispersion Relation ◽  
Phonon Dispersion ◽  
Carbon Chain ◽  
New Materials ◽  
Phonon Dispersion Relation ◽  
First Time ◽  
Linear Carbon Chain ◽  
Infinite Linear

Using correlated wave function based methods, the modeling of promising new materials is elevated to a new level. For the first time, a realistic phonon dispersion relation is predicted for the infinite linear carbon chain.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

First-Principles Calculation of a Chloride Susceptibility Index as a Scientific Descriptor for Repassivation Property of Corrosion Resistant Alloys

2020 ◽  
Author(s):  
Huibin Ke ◽  
Tianshu Li ◽  
Pin Lu ◽  
Gerald S. Frankel ◽  
Christopher D. Taylor
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Corrosion Resistant ◽  
Susceptibility Index

First-principles calculation of the structural, electronic and optical properties of GaSe_(1-x) S_(x) (x = 0, 0.25, 0.5 and 1) compounds

2021 ◽  
pp. 1-13
Author(s):  
Mohamed Al-Hattab ◽  
L’Houcine Moudou ◽  
younes Chrafih ◽  
Khalid Rahmani ◽  
Mohammed Khenfouch ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculation ◽  
Electronic And Optical Properties

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation
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