(Invited) Theoretical Insights into New Strategies of Carbon Nanotube Functionalization

Abstract

An intentional introduction of quantum defects to the carbon nanotube surface leads to unique photoluminescence properties that may be useful for a wide range of optoelectronic, sensing, imaging and quantum communication applications. Quantum-chemical simulations help to rationalize spectroscopic observation and fine tune synthetic strategies. I will overview modeling results analyzing emergent optical behavior spatially patterned covalent functionalization achieved by reaction with single-stranded DNA. Here strongly interacting multiple guanine defects within a single ssDNA strand form an extended trapping potential well that contains multiple excitonic states, leading to monotonic variation of the emission wavelength. Another synthetic strategy is utilization of singlet- and triplet- pathways in aromatic photochemistry leading to a surprising versatility of the products. Calculations help understanding precise chemistry of binding at atomic and single-bond level that leads to the control of different binding configurations