Computational Design of Photosensitive Polymer Templates To Drive Molecular Nanofabrication

Molecular electronics
promises the ultimate level of miniaturization
of computers and other machines as organic molecules are the smallest
known physical objects with nontrivial structure and function. But
despite the plethora of molecular switches, memories, and motors developed
during the almost 50-years long history of molecular electronics,
mass production of molecular computers is still an elusive goal. This
is mostly due to the lack of scalable nanofabrication methods capable
of rapidly producing complex structures (similar to silicon chips
or living cells) with atomic precision and a small number of defects.
Living nature solves this problem by using linear polymer templates
encoding large volumes of structural information into sequence of
hydrogen bonded end groups which can be efficiently replicated and
which can drive assembly of other molecular components into complex
supramolecular structures. In this paper, we propose a nanofabrication
method based on a class of photosensitive polymers inspired by these
natural principles, which can operate in concert with UV photolithography
used for fabrication of current microelectronic processors. We believe
that such a method will enable a smooth transition from silicon toward
molecular nanoelectronics and photonics. To demonstrate its feasibility,
we performed a computational screening of candidate molecules that
can selectively bind and therefore allow the deterministic assembly
of molecular components. In the process, we unearthed trends and design
principles applicable beyond the immediate scope of our proposed nanofabrication
method, e.g., to biologically relevant DNA analogues and molecular
recognition within hydrogen-bonded systems.