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Based on ab-initio simulations, three different types of chemistry, namely thermo-, photo-, and mechano-chemistry are compared for organometallic nanojunctions. In the first part we provide the first direct comparison of mechanical versus thermal activation of bond breaking. Study of thiolate/copper interfacesthiolate/copper interfaces provides evidence for vastly different reaction pathways and product...
Summary Mechanically and opto–mechanically controlled azobenzene (AB) switch based on AB–metal break–junction have been studied using ab–initio simulations. It was found that both cis→trans and trans→cis mechanically driven switchings in the lowest singlet state are possible. Bidirectional optical switching of mechanically strained AB through first excited singlet state was also predicted provided...
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