Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: The Role of Polytetrahedral Structures in the Elongation and Rupture of
  Gold Nanowires   We report comprehensive high-accuracy molecular dynamics simulations using
the ReaxFF forcefield to explore the structural changes that occur as Au
nanowires are elongated, establishing trends as a function of both temperature
and nanowire diameter. Our simulations and subsequent quantitative structural
analysis reveal that polytetrahedral structures (e.g., icosahedra) form within
the "amorphous" neck regions, most prominently for systems with small diameter
at high temperature. We demonstrate that the formation of polytetrahedra
diminishes the conductance quantization as compared to systems without this
structural motif. We demonstrate that use of the ReaxFF forcefield, fitted to
high-accuracy first principles calculations of Au, combines the accuracy of
quantum calculations with the speed of semi-empirical methods.

24
The categories of this paper are: dg-ga
16
The categories of this paper are: stat
29
The categories of this paper are: funct-an
23
The categories of this paper are: solv-int
14
The categories of this paper are: math-ph
17
The categories of this paper are: q-fin
21
The categories of this paper are: adap-org
15
The categories of this paper are: nucl-ex
19
The categories of this paper are: eess
2
The categories of this paper are: math
8
The categories of this paper are: hep-ex
37
The categories of this paper are: supr-con
1
The categories of this paper are: cs
3
The categories of this paper are: physics
36
The categories of this paper are: cmp-lg
11
The categories of this paper are: hep-lat