Electron transfer to heteronuclear diatomic molecules

E. SANTOS; S. BARTENSCHLAGE; W. SCHMICKLER

JOURNAL OF ELECTROANALYTICAL CHEMISTRY

ELSEVIER

Año: 2010

0022-0728

A previously proposed theory for electron exchange between a metal electrode anda diatomic molecule is generalized to the case where the two atoms are not equivalent.The Green's function for the molecule is derived and used to calculate thedensities of states of the atoms and of the molecule. A few examples demonstratethe e ect of the interaction with a wide metal sp-band and with a narrow d-band.It is suggested that the formalism can linked to density-functional theory in orderto perform quantitative calculations for particular reaction