Hexagonal
boron nitride (h-BN) is a material with excellent thermal
conductivity and electrical insulation, used as an additive to various
matrices. To increase the affinity of h-BN to them, hydrogen bonds
should be formed at the interface. In reality, however, they are not
formed; the N atoms are not capable of accepting hydrogen bonds due
to the delocalization of their lone pair electrons over the B–N
π bonds. To make it form hydrogen bonds, one may need to break
the planarity of h-BN so that the orbital overlap in the B–N
π bonds can be reduced. This idea is verified with first-principles
calculations on the adsorption of a water molecule on hypothetical
h-BN surfaces, the planarity of which is broken. One can do it in
silico but not in vitro. BN nanotubes (BNNTs) are considered as a
more realistic BN surface with nonplanarity. The hydrogen bond is
shown to become stronger as the curvature of the tube increases. On
the contrary, the strength of the dispersion force acting at the interface
becomes weaker. In water adsorption, these two interactions are in
competition with each other. However, in epoxy adhesion, the interaction
due to dispersion forces is overwhelmingly stronger than that due
to hydrogen bonding. The smaller the curvature of the surface, the
smaller the distance between more atoms at the interface; thus, the
interaction due to dispersion forces maximized.