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static energy calculations | self‐assembled monolayers | stress‐strain behavior
Abstract:
The mechanical response of alkanethiol/Au(111) self‐assembled monolayers to normal stress is simulated using the static energy minimization technique. The calculation results are discussed in terms of stress‐induced structural changes, stress‐strain relationships and Young's moduli. The dependence of the calculated elastic properties on the monolayer configuration, force field, and chain length is examined.