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.

中文翻译：

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水吸附中氢键和分散力的竞争与环氧对氮化硼的粘附：从平坦到弯曲

六方氮化硼 (h-BN) 是一种具有优异导热性和电绝缘性的材料，用作各种基体的添加剂。为了增加 h-BN 对它们的亲和力，应在界面处形成氢键。然而，实际上，它们并没有形成；N 原子不能接受氢键，因为它们的孤对电子在 B-N π 键上离域。为了使其形成氢键，可能需要破坏 h-BN 的平面性，以便可以减少 B-N π 键中的轨道重叠。这个想法通过关于水分子在假设的 h-BN 表面上吸附的第一性原理计算得到验证，其平面性被破坏。可以在计算机上进行，但不能在体外进行。BN 纳米管 (BNNTs) 被认为是具有非平面性的更真实的 BN 表面。随着管曲率的增加，氢键变得更强。相反，作用在界面上的色散力的强度变弱。在水吸附中，这两种相互作用相互竞争。然而，在环氧树脂粘合中，由分散力引起的相互作用比由氢键引起的相互作用强得多。表面的曲率越小，界面处更多原子之间的距离越小；因此，由于色散力引起的相互作用最大化。色散力引起的相互作用比氢键作用强得多。表面的曲率越小，界面处更多原子之间的距离越小；因此，由于色散力引起的相互作用最大化。色散力引起的相互作用比氢键作用强得多。表面的曲率越小，界面处更多原子之间的距离越小；因此，由于色散力引起的相互作用最大化。