Finding the hole in a wall (Q830915)

This paper provides a model of a graphene nano-ribbon structure by analysing an infinite 3-regular hexagonal grid which is transformed into a rectangular coordinate system or ``wall''. The authors solve the inverse problem of identifying the position of a single vacancy break using the lengths of the closed paths along the edges of the underlying graph and provide an algorithm to determine the exact position of the defect by using data from three reference points. The authors consider an infinite 3-regular (each vertex has degree/valency 3) hexagonal grid as the model of a graphene nano-ribbon (GNR) channel region. Carbon atoms are the vertices of the graph and the bonds are edges each of length one. Low-energy free electrons ``move'' in this structure obeying the Laplace equation with so-called natural (Kirchhoff) boundary conditions at the vertices. Experiments comprising sending a signal from one vertex, and detecting the returning impulses, allow to observe the spectrum of this structure. So, one gets data of all eigenvalues and the trace formula permits determining all closed paths length (periodic orbits), starting and ending at the vertex emplacement of the detector. There is a one-to-one correspondence between the eigenvalues and the lengths of the closed paths. However, some experiments show that different defects can appear in the grid, causing changes in the spectrum. When a single atom is missing, called `single vacancy' (SV), the density functional theory (DFT) allows to represent this defect by a pentagon below a nonagon. It is the pentagon and nonagon which allow the authors to find closed paths of odd length and consequently uniquely determine the position of the break by investigating three spectra from three different positions of the detector. If there is no break in the grid, every closed orbit is of even length. The authors give main theoretical results of the paper in Theorems 3.2 and 3.3. These theorems use the following observation. Let \(S\) be the length of the shortest closed path, with odd length starting and ending at \(R\). This shortest path encompasses either the nonagon or the pentagon (not both, since that would make the path of even length or it would not be the shortest path). \(S\) is odd by definition, so one has either \(S\equiv 1\pmod 4\) or \(S\equiv 3\pmod 4\). They define various disjoint regions: Region \(A = A1\cup A2 \cup A3\) and \(B = B1\cup B2\). Theorem 3.2. Let \(R\) be positioned at the top of a vertical line, then \begin{itemize} \item [a)] \(R\) lies in Region \(A\) if and only if \(S\equiv 1\pmod 4\), \item[b)] \(R\) lies in Region \(B\) if and only if \(S\equiv 3\pmod 4\). \end{itemize} Theorem 3.3 Let \(R\) be positioned at the bottom of a vertical line, then \begin{itemize} \item [a)] \(R\) lies in Region \(A\) if and only if \(S\equiv 3\pmod 4\), \item[b)] \(R\) lies in Region \(B\) if and only if \(S\equiv 1\pmod 4\). \end{itemize} To summarize, the authors transform a hexagonal grid structure with an SV break/defect to a brick wall structure, enabling them to impose a coordinate system. Using the fact that one only gets closed paths of odd lengths if one either traverses the pentagon or the nonagon, they focused on the shortest closed path of odd length from a reference point. They classify the length of the shortest closed odd path depending on which region the chosen reference point is in relative to the break and whether the reference point is at the top or bottom of a vertical line. In addition, they provide an algorithm which, when applied to any size of brick wall grid with an SV defect (and thus to the corresponding hexagonal grid) uniquely gives the coordinates of the break/defect.