Möbius boron-nitride nanobelts interacting with heavy metal nanoclusters

How do boron–nitride and Möbius–type nanobelts interact with nickel, cadmium, lead nanoclusters? In order to find the lowest energy geometries, binding energies, complex stability, electrical characteristics, we applied semiempirical tight framework, as implemented in xTB software, this subject. Our simulations demonstrate that heavy metal nanoclusters favorably connect both nanobelts, while nanobelt exhibits a stronger contact. According calculations, nickel nanocluster, which is followed by cadmium nanoclusters, has largest charge transfer nanobelts. The molecular dynamic simulation revealed all complexes were stable at 298 K throughout period. frontier orbitals follow symmetry of are uniformly distributed whole structure. When was twisted form nanobelt, distribution altered. created more bonds nanocluster than or metals, according topological analysis, also showed number between them doubled. By combining results, can say physisorbed one chemisorbed.