Carbon nanotubes (CNTs) have an affinity to adsorb several classes of molecules, ranging from small inorganic molecules to biological polymers, DNA, and conjugated polymers.1 Such functionalization allows for the tuning of optoelectronic properties of CNTs. The cleaning of functional agents from CNTs is often a challenge. We test a hypothesis that the presence of CNT substrate can facilitate several chemical reactions such as photodegradation of molecules, related to optically controlled explosion.2 Laser assisted desorption and decomposition is explored by recently developed time dependent excited state molecular dynamics (TDESMD) methodology, which takes into account simultaneous evolution of electronic excitation and nuclear positions, under periodic optical excitation.3 The approaches are tested on a dinitromethane molecule adsorbed to a (4,0) CNT.4 This model demonstrates a potential photoinduced charge transfer between adsorbate and substrate, which can affect efficiency of desorption and decomposition reactions.

Molecular dynamics of laser assisted decomposition of unstable molecules at the surface of carbon nanotubes

252nd National Meeting (2016)

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