Premium
Formation of icosahedral nanowires
Author(s) -
Fujita Naoya,
Kurokawa Shu,
Sakai Akira
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552544
Subject(s) - icosahedral symmetry , nanowire , stacking , materials science , crystallography , atom (system on chip) , chemical physics , deformation (meteorology) , molecular dynamics , nanotechnology , condensed matter physics , chemistry , computational chemistry , composite material , physics , organic chemistry , computer science , embedded system
An icosahedral nanowire (INW) is a one‐dimensional structure where a single atom and a five‐membered ring are alternating to form a − 1 − 5 − 1 − 5 − 1 − stacking. The 1 − 5 − 1 − 5 − 1 segment of this stacking forms an icosahedron and constitutes the unit cell of an INW. In molecular dynamics (MD) simulations of stretching of metal nanowires (NWs), INWs are frequently formed at their deformation necks. Previous simulations found that the formation of INWs is more favored for thin NWs than thick NWs. To closely investigate this size dependence of INW formation, we have carried out stretching simulations of Mg NWs and examined the creation of icosahedral arrangement of atoms at their deformation necks. Our results show that thin NWs tend to produce slender necks, the atoms of which first become disordered and then rearrange themselves into an icosahedral arrangement. Thick nanowires rarely form such slender necks and this accounts for their low yield of INWs. We have also investigated a continuous and bond‐conserving process that converts the HCP arrangement of atoms into an icosahedral one. We found that the nearest‐neighbor bonds are not conserved and only a small fraction of nearest‐neighbor atoms in an icosahedral unit cell are initially nearest neighbors.