Kinetic Pathway for the Formation of Fe Nanowires on Stepped Cu(111) Surfaces

Journal Article · Sat Jan 01 04:00:00 EST 2005 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.94.155503· OSTI ID:976003

Mo, Yina ^[1]; Varga, Kalman ^[2]; Kaxiras, Efthimios ^[1]; Zhang, Zhenyu ^[2]

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1. Harvard University
2. ORNL

We report the discovery of a novel kinetic pathway for the formation of one-dimensional Fe nanowires of single atom width on stepped Cu(111) surfaces. This pathway, identified through extensive total-energy calculations within density functional theory, establishes that the stable structure involves a row of Fe atoms on the upper edge of a step. The formation of the surface wire is preceded by facile incorporation of an initial row of Fe atoms into the surface layer at one lateral lattice constant away from the step edge, which then acts as an attractor for the second exposed row of atoms. The resulting wire structure provides a natural interpretation of existing experimental results. We also explore the applicability of this mechanism in the formation of other related systems.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 976003
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 15 Vol. 94; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ATOMS
ATTRACTORS
FUNCTIONALS
KINETICS