TY - JOUR
T1 - Periodic density-functional calculations on work-function change induced by adsorption of halogens on Cu(111)
AU - Roman, Tanglaw
AU - Groß, Axel
PY - 2013/4/12
Y1 - 2013/4/12
N2 - Using periodic density-functional theory calculations, we address the work-function change induced by the adsorption of chlorine and iodine on Cu(111) which are shown to change the work function in opposite ways, contrary to what one may expect for these two electron acceptors. In contrast to previous studies, we demonstrate that substrate effects play only a minor role in work-function changes brought about by halogen adsorption on metals. Instead, polarization on the adsorbate not only explains the sign of the work-function change as a contributor to a positive surface dipole moment, but it is also the decisive factor in the dependence of adsorption-induced work-function changes on the coverage of halogens on metal surfaces.
AB - Using periodic density-functional theory calculations, we address the work-function change induced by the adsorption of chlorine and iodine on Cu(111) which are shown to change the work function in opposite ways, contrary to what one may expect for these two electron acceptors. In contrast to previous studies, we demonstrate that substrate effects play only a minor role in work-function changes brought about by halogen adsorption on metals. Instead, polarization on the adsorbate not only explains the sign of the work-function change as a contributor to a positive surface dipole moment, but it is also the decisive factor in the dependence of adsorption-induced work-function changes on the coverage of halogens on metal surfaces.
UR - http://www.scopus.com/inward/record.url?scp=84876259332&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.110.156804
DO - 10.1103/PhysRevLett.110.156804
M3 - Article
AN - SCOPUS:84876259332
SN - 0031-9007
VL - 110
JO - Physical Review Letters
JF - Physical Review Letters
IS - 15
M1 - 156804
ER -