TY - JOUR
T1 - Interface energetics and level alignment at covalent metal-molecule junctions
T2 - π-conjugated thiols on gold
AU - Heimel, Georg
AU - Romaner, Lorenz
AU - Brédas, Jean Luc
AU - Zojer, Egbert
PY - 2006
Y1 - 2006
N2 - The energetics at the interfaces between metal and monolayers of covalently bound organic molecules is studied theoretically. Despite the molecules under consideration displaying very different frontier orbital energies, the highest occupied molecular levels are found to be pinned at a constant energy offset with respect to the metal Fermi level. In contrast, the molecular properties strongly impact the metal work function. These interfacial phenomena are rationalized in terms of charge fluctuations and electrostatics at the atomic length scale as determined by first-principles calculations.
AB - The energetics at the interfaces between metal and monolayers of covalently bound organic molecules is studied theoretically. Despite the molecules under consideration displaying very different frontier orbital energies, the highest occupied molecular levels are found to be pinned at a constant energy offset with respect to the metal Fermi level. In contrast, the molecular properties strongly impact the metal work function. These interfacial phenomena are rationalized in terms of charge fluctuations and electrostatics at the atomic length scale as determined by first-principles calculations.
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U2 - 10.1103/PhysRevLett.96.196806
DO - 10.1103/PhysRevLett.96.196806
M3 - Article
AN - SCOPUS:33646738424
VL - 96
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 19
M1 - 196806
ER -