Periodic density functional theory calculations for Na-doped quasi-one-dimensional polyacetylene chains

Journal of Physical Chemistry C

Volumn 112, Issue 25, 2008, Pages 9493-9500

  Ramirez Solis A ^a,b   Kirtman, B ^a   Bernai Jaquez R ^b   Zicovich Wilson, C M ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

B3LYP/6-31G; DENSITY FUNCTIONAL THEORY CALCULATIONS; DOPANT CONCENTRATIONS; NA-DOPED; PERIODIC DENSITY FUNCTIONAL THEORY CALCULATIONS; POLY ACETYLENES; POLYACETYLENE CHAINS; QUASI-ONE DIMENSIONAL;

ACETYLENE; KETONES; POLYMERS; PROBABILITY DENSITY FUNCTION; SODIUM;

DENSITY FUNCTIONAL THEORY;

EID: 53549128391     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp077426l     Document Type: Article

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