Dipole moments of o-, m-, and p-carbaphosphaboranes (B10H10PCH)

The Influence of the Molecular Dipole on the Electronic Structure of Isomeric Icosahedral Dicarbadodecaborane and Phosphacarbadodecaborane Molecular Films

“…For many large molecular adlayers, including a number of organic and metal−organic species, the energy level alignment (of the adsorbate) is dependent on the interfacial electronic structure and the interfacial dipole layer. − While generally the substrate work function plays little role in directly determining the energy level placement, charge transfer, , and adsorbate molecular interactions with the substrate, , the adsorbate induced work function change can have a sufficiently large influence that can overcome any effect of the substrate work function. To study the influence of the interface dipole layer, one can still try to study adsorbates on a variety of surfaces with different work functions, but the role of the interfacial chemical interactions makes such studies generally ambiguous. , Moreover, the dipole orientation of the adsorbate, i.e., the molecular orientation of the adsorbate relative to the surface normal, does matter. − The icosahedral closo -carboranes provide an opportunity to explore that influence of the dipole on adsorbate energy level alignment, as this family of molecules are similar in size, chemistry, and electronic structure, but the different carborane and phosphacarborane isomers provide a wide range of molecular dipoles, − as summarized in Table .…”

“…8,11 Moreover, the dipole orientation of the adsorbate, i.e., the molecular orientation of the adsorbate relative to the surface normal, does matter. [12][13] The icosahedral closo-carboranes provide an opportunity to explore that influence of the dipole on adsorbate energy level alignment, as this family of molecules are similar in size, chemistry, and electronic structure, but the different carborane and phosphacarborane isomers provide a wide range of molecular dipoles, [14][15] as summarized in Table 1.…”