Abstract
It is difficult to obtain a nanotube from phosphorus with a 3sp2 electron configuration by chemical synthesis. However, a physical fabrication approach, such as self-assembly, is worth trying. In an experiment, when using a carbon nanotube (CNT) to trigger self-assembly of a black phosphorus (BP) ribbon, the final configuration of the BP component may be sensitive to the initial relative position of the CNT to the BP ribbon. For instance, using the same CNT with different initial relative positions to the BP ribbon, the BP ribbon may finally become a nanotube, or a scroll, or just wind upon the CNT, or escape from the CNT, etc. In this study, the sensitivity is investigated using molecular dynamics simulations. Numerical results illustrate some essentials for potential fabrication of a BP nanotube from ribbon.
Highlights
A two-dimensional crystal is a planar crystal of nanometre thickness stacked by several single atomic layers
In a few-layered black phosphorus (BP), van der Waals interactions exist between neighbouring layers [7,8]
On the carbon nanotube (CNT) (6, 6) and (7, 7) used, the BP nanotubes formed from the ribbon have defects at the tube ends (Figure 1a,b)
Summary
A two-dimensional crystal is a planar crystal of nanometre thickness stacked by several single atomic layers. Similar to carbon nanotubes (CNTs) being formed from curved graphene ribbon, a BP nanotube [13,14,15,16,17,18,19,20,21,22,23,24,25,26] may be obtained by curling a single-layer black phosphorus ribbon and bonding the closing neighbour edges. One fact that the P–P bond is slightly stronger than the vdW interaction between the neighbour phosphorus atoms in different layers makes the chemical synthetizing method of BP nanotubes full of challenges. To reveal the detailed effect of the relative position on the self-assembly process of the BP ribbon, in this study, we put a CNT nearby a parallelogram BP ribbon with different distances and different angles.
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