Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

Journal of Chemical Physics

Volumn 139, Issue 18, 2013, Pages

  Jin, Chengjun ^a   Strange, Mikkel ^b   Markussen, Troels ^a   Solomon, Gemma C ^b   Thygesen, Kristian S ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC TRANSPORT PROPERTIES; ENERGY LEVEL ALIGNMENT; EXCHANGE AND CORRELATION EFFECTS; EXPERIMENTAL VALUES; MOLECULAR ENERGY LEVELS; MOLECULAR JUNCTION; NON-EQUILIBRIUM GREEN FUNCTIONS; QUANTUM CONDUCTANCE;

DENSITY FUNCTIONAL THEORY; FUNCTIONAL GROUPS; TRANSPORT PROPERTIES;

MOLECULES;

EID: 84903362393     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4829520     Document Type: Article

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