Metal nanoring and tube formation on carbon nanotubes

The structural and electronic properties of aluminum covered single wall carbon nanotubes (SWNT) are studied from first-principles for a large number of coverage. Aluminum-aluminum interaction that is stronger than aluminum-tube interaction, prevents uniform metal coverage, and hence gives rise to the clustering. However, a stable aluminum ring and aluminum nanotube with well defined patterns can also form around the semiconducting SWNT and lead to metallization. The persistent current in the Al nanoring is discussed to show that a high magnetic field can be induced at the center of SWNT.Comment: Submitted to Physical Review

First-principles investigation of pentagonal and hexagonal core-shell silicon nanowires with various core compositions

Properties of various core-shell silicon nanowires are investigated by extensive first-principles calculations on the geometric optimization as well as electronic band structures of the nanowires by using pseudopotential plane-wave method based on the density-functional theory. We show that different geometrical structures of silicon nanowires with various core compositions, formed by stacking of atomic polygons with pentagonal or hexagonal cross sections perpendicular to the wire axis, can be stabilized by doping with various types of semiconductor (Si, Ge), nonmetal (C), simple metal (Al), and transition metal (TM), 3d (Ti, Cr, Fe, Co, Ni, Cu), 4d (Nb, Mo, Pd, Ag), and 5d (Ta, W, Pt, Au), core atoms. Dopant atoms are fastened to a linear chain perpendicular to the planes of Si-shell atoms and are located through the center of planes. According to the stability and energetics analysis of core-shell Si nanowires, the eclipsed pentagonal and hexagonal structures are energetically more stable than the staggered ones. Electronic band structure calculations show that the pentagonal and hexagonal Si-shell nanowires doped with various different types of core atoms exhibit metallic behavior. Magnetic ground state is checked by means of spin-polarized calculations for all of the wire structures. The eclipsed hexagonal structure of Si-shell nanowire doped with Fe atom at the core has highest local magnetic moment among the magnetic wire structures. Electronic properties based on band structures of Si-shell nanowires with different dopant elements are discussed to provide guidance to experimental efforts for silicon-based spintronic devices and other nanoelectronic applications. © 2009 The American Physical Society

Electric-field effects on finite-length superlattices

In this paper, we study the Wannier-Stark ladder by carrying out numerical calculations on a multiple-quantum-well structure under an applied electric field. The variation in the Wannier-Stark-ladder energies and the degree of localization of the corresponding wave function are examined over a wide range of values of the applied electric field. Our results show that the Wannier-Stark ladder does exist for a finite, but periodic system that consists of a large number of quantum wells having a multiple-miniband structure. © 1992 The American Physical Society

First-principles study of thin TiOx and bulklike rutile nanowires

We have systematically investigated structural, electronic and magnetic properties of very thin TiOx (x=1,2) nanowires as well as bulklike (110) rutile nanowires by using the first-principles plane-wave pseudopotential calculations based on density functional theory. A large number of different possible structures have been searched via total-energy calculations in order to find the ground-state structures of these nanowires. Three-dimensional structures are more energetically stable than planar ones for both of the stoichiometries (i.e., x=1,2). The stability of TiOx nanowires is enhanced with its increasing radius as a result of reaching sufficient coordination number of Ti and O atoms. All stoichiometric TiO2 nanowires studied exhibit semiconducting behavior and have nonmagnetic ground state. There is a correlation between binding energy (Eb) and energy band gap (Eg) of TiO2 nanowires. In general, Eb increases with increasing Eg. In TiO nanowires, both metallic and semiconductor nanowires result. In this case, in addition to paramagnetic TiO nanowires, there are also ferromagnetic ones. We have also studied the structural and electronic properties of bulklike rutile (110) nanowires. There is a crossover in terms of energetics, and bulklike nanowires are more stable than the thin nanowires for larger radius wires after a critical diameter. These (110) rutile nanowires are all semiconductors. © 2009 The American Physical Society

Effect of impurities on the mechanical and electronic properties of Au, Ag, and Cu monatomic chain nanowires

In this study, we have investigated the interaction of various different atomic and molecular species (H, C, O, H 2, and O 2) with the monatomic chains of Au, Ag, and Cu via total-energy calculations using the plane-wave pseudopotential method based on density functional theory. The stability, energetics, mechanical, and electronic properties of the clean and contaminated Au, Ag, and Cu nanowires have been presented. We have observed that the interaction of H, C, or O atoms with the monatomic chains are much stronger than the one of H 2 or O 2 molecules. The atomic impurities can easily be incorporated into these nanowires; they form stable and strong bonds with these one-dimensional structures when they are inserted in or placed close to the nanowires. Moreover, the metal-atomic impurity bond is much stronger than the metal-metal bond. Upon elongation, the nanowires contaminated with atomic impurities usually break from the remote metal-metal bond. We have observed both metallic and semiconducting contaminated nanowires depending on the type of impurity, whereas all clean monatomic chains of Au, Cu, and Ag exhibit metallic behavior. Our findings indicate that the stability and the electronic properties of these monatomic chains can be tuned by using appropriate molecular or atomic additives. © 2011 American Physical Society

Theoretical Analysis of STM Experiments at Rutile TiO_2 Surfaces

A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide surfaces, many of which undergo large reconstructions, and may be governed by the presence of Oxygen vacancy defects. Calculated surface charge densities are presented for low-index surfaces of TiO$_2$, and the relation of these results to experimental STM images is discussed. Atomic resolution images at these surfaces tend to be produced at positive bias, probing states which largely consist of unoccupied Ti 3$d$ bands, with a small contribution from O 2$p$. These experiments are particularly interesting since the O atoms tend to sit up to 1 angstrom above the Ti atoms, so providing a play-off between electronic and geometric structure in image formation.Comment: 9 pages, Revtex, 3 postscript figures, accepted by Surf. Scienc

Operator representation and logistic extension of elementary cellular automata

We redefine the transition function of elementary cellular automata (ECA) in terms of discrete operators. The operator representation provides a clear hint about the way systems behave both at the local and the global scale. We show that mirror and complementary symmetric rules are connected to each other via simple operator transformations. It is possible to decouple the representation into two pairs of operators which are used to construct a periodic table of ECA that maps all unique rules in such a way that rules having similar behavior are clustered together. Finally, the operator representation is used to implement a generalized logistic extension to ECA. Here a single tuning parameter scales the pace with which operators iterate the rules. We show that, as this parameter is tuned, many rules of ECA undergo multiple phase transitions between periodic, locally chaotic, chaotic and complex (Class 4) behavior

Structural and electronic properties of MoS2, WS2, and WS2/MoS2 heterostructures encapsulated with hexagonal boron nitride monolayers

In this study, we investigate the structural and electronic properties of MoS2, WS2, and WS2/MoS2 structures encapsulated within hexagonal boron nitride (h-BN) monolayers with first-principles calculations based on density functional theory by using the recently developed non-local van der Waals density functional (rvv10). We find that the heterostructures are thermodynamically stable with the interlayer distance ranging from 3.425 Å to 3.625 Å implying van der Waals type interaction between the layers. Except for the WS2/h-BN heterostructure which exhibits direct band gap character with the value of 1.920 eV at the K point, all proposed heterostructures show indirect band gap behavior from the valence band maximum at the Γ point to the conduction band minimum at the K point with values varying from 0.907 eV to 1.710 eV. More importantly, it is found that h-BN is an excellent candidate for the protection of intrinsic properties of MoS2, WS2, and WS2/MoS2 structures. © 2017 Author(s)

Vibrational modes in small Agn, Aun clusters: A first principle calculation

Although the stable structures and other physical properties of small Agn and Aun, were investigated in the literature, phonon calculations are not done yet. In this work, we present plane-wave pseudopotential calculations based on density-functional formalism. The effect of using the generalized gradient approximation (GGA) and local density approximation (LDA) to determine the geometric and electronic structure and normal mode calculations of Agn and Aun, is studied up to eight atoms. Pure Aun and Agn clusters favor planar configurations. We calculated binding energy per atom. We have also calculated the normal mode calculations and also scanning tunneling microscope (STM) images for small clusters for the first time. © 2009 World Scientific Publishing Company