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

Journal of Raman Spectroscopy

Volumn 39, Issue 2, 2008, Pages 164-168

  Milani, Alberto ^a   Tommasini, Matteo ^a   Fazzi, Daniele ^a   Castiglioni, Chiara ^a   Del Zoppo, Mirella ^a   Zerbi, Giuseppe ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

Carbyne; DFT calculations; Peierls distortion; Phonons; conjugation

Indexed keywords

BOND LENGTH; CARBON; CHAINS; DENSITY FUNCTIONAL THEORY; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

BOND LENGTH ALTERNATION; CARBON CHAINS; CARBYNES; DFT CALCULATION; FIRST PRINCIPLE CALCULATIONS; LINEAR CARBON; LONGITUDINAL OPTICAL PHONONS; PEIERLS DISTORTION; RAMAN LINES; Π-CONJUGATION;

PHONONS;

EID: 51549086572     PISSN: 03770486     EISSN: 10974555     Source Type: Journal    
DOI: 10.1002/jrs.1850     Document Type: Conference Paper

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