Adsorption, Stretching, and Breaking Processes in Single‐Molecule Conductance of <i>para</i> ‐Benzenedimethanethiol in Gold Nanogaps: A DFT‐NEGF Theoretical Study**

Electrical and mechanical properties of gold-para-benzenedimethanethiol (BDMT)-gold molecular junctions with different binding configurations have been investigated using density functional theory (DFT) combined a non-equilibrium Green's function (NEGF) approach. We first determined the most stable structure in total electronic energy by geometry optimization junction. then studied how stretching processes affect conductance forces. Particularly, two modes can bring about behavior. When only single-end contact interfacial at top bridge sites is stretched, decreases exponentially. This followed flat platform, finally produced an abrupt drop from fracture chemical bond Au−Au. In junction double-end mode, Au−S occurs either between sulfur-bonded gold atom underlying Au surfaces, or bonds mode top-pyramidal site. The latter consists four-Au-atom pyramidal adsorbed on surface, resulting sharp increase just before complete fracture. closely associated resonance tunneling beta spin electrons critical state gold-BDMT-gold