Scanning Tunneling Microscopy (STM) is a powerful technique for manipulating matter at the nanoscale. Recently, several experiments have investigated C-Hal bond cleavage in organic halogenated species deposited on the Cu(110) surface by electron injection using STM. Although STM can visualize involved species in great details, it does not provide ultrafast time-resolution to monitor chemical dynamics. To investigate the dynamics of this process from first-principles, one needs to consider both neutral and anionic molecular species on the metallic surface. The latter poses a problem for a straightforward periodic boundary condition treatment because an explicitly introduced negative ion causes divergence of the Coulomb energy associated with interactions of its periodic replicas. In this talk I will consider various approaches to building anionic species by modifying pseudopotential of the neutral halogen atom to adequately mimic behavior of its anionic counterpart without introducing explicit negative charge.

Pseudopotential approach to electronic structure of anionic species on metallic surfaces

249th National Meeting (2015)

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