Delocalized π state between molecules through a surface confined pseudodihydrogen bond

Phys Rev Lett. 2010 Nov 26;105(22):226103. doi: 10.1103/PhysRevLett.105.226103. Epub 2010 Nov 24.

Abstract

When 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) and coronene molecules coadsorb on the Ag(111) surface, one-dimensional PTCDA molecular oligomers with efficient electronic connection via noncovalent bonds are observed by low temperature scanning tunneling microscopy. Density functional theory calculations indicate the neighboring PTCDA molecules form oligomers due to strong PTCDA-metal interactions, which result in overlapping of π orbitals and pseudodihydrogen surface bonds between molecules. Our results provide a potential approach for electron transport from molecule to molecule directly through noncovalent bond.