6 research outputs found
First-Principles Study on Peierls Instability in Infinite Single-Row Al Wires
We present the relation between the atomic and spin-electronic structures of
infinite single-row atomic wires made of Al atoms during their elongation using
first-principles molecular-dynamics simulations. Our study reveals that the
Peierls transition indeed occurs in the wire with magnetic ordering: it
ruptures to form a trimerized structure with antiferromagnetic ordering and
changes from a conductor to an insulator just before forming a linear wire of
equally-spaced atoms. The formation of the trimerized wire is discussed in
terms of the behavior of the -symmetry bands of the Al wire.Comment: 10 pages, 4 figure
The Puzzling Stability of Monatomic Gold Wires
We have examined theoretically the spontaneous thinning process of
tip-suspended nanowires, and subsequently studied the structure and stability
of the monatomic gold wires recently observed by Transmission Electron
Microscopy (TEM). The methods used include thermodynamics, classical many-body
force simulations, Local Density (LDA) and Generalized Gradient (GGA)
electronic structure calculations as well as ab-initio simulations including
the two tips. The wire thinning is well explained in terms of a thermodynamic
tip suction driving migration of surface atoms from the wire to the tips. For
the same reason the monatomic wire becomes progressively stretched.
Surprisingly, however, all calculations so far indicate that the stretched
monatomic gold wire should be unstable against breaking, contrary to the
apparent experimental stability. The possible reasons for the observed
stability are discussed.Comment: 4 figure
Structure of aluminum atomic chains
First-principles density functional calculations reveal that aluminum can
form planar chains in zigzag and ladder structures. The most stable one has
equilateral triangular geometry with four nearest neighbors; the other stable
zigzag structure has wide bond angle and allows for two nearest neighbors. An
intermediary structure has the ladder geometry and is formed by two strands.
All these planar geometries are, however, more favored energetically than the
linear chain. We found that by going from bulk to a chain the character of
bonding changes and acquires directionality. The conductance of zigzag and
linear chains is 4e^2/h under ideal ballistic conditions.Comment: modified detailed version, one new structure added, 4 figures,
modified figure1, 1 tabl
Pentagonal nanowires: a first-principles study of atomic and electronic structure
We performed an extensive first-principles study of nanowires in various
pentagonal structures by using pseudopotential plane wave method within the
density functional theory. Our results show that nanowires of different types
of elements, such as alkali, simple, transition and noble metals and inert gas
atoms, have a stable structure made from staggered pentagons with a linear
chain perpendicular to the planes of the pentagons and passing through their
centers. This structure exhibits bond angles close to those in the icosahedral
structure. However, silicon is found to be energetically more favorable in the
eclipsed pentagonal structure. These quasi one dimensional pentagonal nanowires
have higher cohesive energies than many other one dimensional structures and
hence may be realized experimentally. The effect of magnetic state are examined
by spin-polarized calculations. The origin of the stability are discussed by
examining optimized structural parameters, charge density and electronic band
structure, and by using analysis based on the empirical Lennard-Jones type
interaction. Electronic band structure of pentagonal wires of different
elements are discussed and their effects on quantum ballistic conductance are
mentioned. It is found that the pentagonal wire of silicon exhibits metallic
band structure.Comment: 4 figures, accepted for publication in Phys. Rev.
The puzzling stability on monatomic gold wires
To appear in Surface Science LettersConsiglio Nazionale delle Ricerche - Biblioteca Centrale - P.le Aldo Moro,7, Rome / CNR - Consiglio Nazionale delle RichercheSIGLEITItal