Modelling the nanoscale patterning of nucleic acid base pairs deposited on graphite

摘要: Interactions between graphite and nucleic-acid base pairs are investigated. An existing polarizable potential that uses distributed multipoles up to including quadrupoles is extended describe the surface bases cytosine guanine. Adsorption energies structures calculated with this compared data obtained using electronic structure theory. Structures of co-adsorbed guanine layers optimised two competing arrangements, ‘dimer-row’ ‘quartet-row’ patterns, experimental scanning tunnelling microscopy images. We include factors not considered in previous studies: presence inter-row packing. However, our findings agree calculations energetically preferred, despite STM experiments suggesting observed.