Novel Structures and Properties of Gold Nanowires

Wang, Baolin; Yin, Shuangye; Wang, Guanghou; Buldum, Alper; Zhao, Jijun

doi:10.1103/physrevlett.86.2046

Cited by 192 publications

(196 citation statements)

References 41 publications

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“…MD simulation, as one of the most important methods of atomistic simulations, may display the phase-space trajectories of particles through the solution of Newton's equation, thereby shedding light on how atomic level processes can lead to macroscopic phenomena, and provides a useful complement to experimental studies based on STM or AFM. MD simulations have already been employed to study the structures and properties of free-standing metal nanowires [4,9,12,14,[18][19][20][21]. In the present work, we report the melting process of Ni nanowires using MD simulations, and investigate the size effect on the overall melting temperatures of the nanowire in the nanoscale regime.…”

Section: Introductionmentioning

confidence: 99%

“…As one of the most important onedimensional (1D) nanometer materials, metal nanowires have attracted a great deal of interests in recent years, because of their great importance in fundamental low-dimensional physics as well as in technology [2][3][4][5][6][7][8] experimentally and theoretically [9][10][11][12][13][14][15][16][17][18][19]. As we know, for crystals the structure is an important determinant to their melting process which starts from the surface layer and propagates into the interior; the melting temperature of surface is significantly lower than that of the bulk [9,10].…”

Section: Introductionmentioning

confidence: 99%

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Size effects on the melting of nickel nanowires: a molecular dynamics study

Zhu

et al. 2004

Physica E: Low-dimensional Systems and Nanostructures

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The melting process of nickel nanowires are simulated by using molecular dynamics with the quantum Sutten-Chen many-body force field. The wires studied were approximately cylindrical in cross-section and periodic boundary conditions were applied along their length; the atoms were arranged initially in a face-centred cubic structure with the [0 0 1] direction parallel to the long axis of the wire. The size effects of the nanowires on the melting temperatures are investigated. We find that for the nanoscale regime, the melting temperatures of Ni nanowires are much lower than that of the bulk and are linear with the reciprocal of the diameter of the nanowire. When a nanowire is heated up above the melting temperature, the neck of the nanowire begins to arise and the diameter of neck decreases rapidly with the equilibrated running time. Finally, the breaking of nanowire arises, which leads to the formation of the spherical clusters. r

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Size effects on the melting of nickel nanowires: a molecular dynamics study

Zhu

et al. 2004

Physica E: Low-dimensional Systems and Nanostructures

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“…18,19,20,21,22,23,24,25,26 Whether the pentagonal structures predicted earlier by empirical methods 16,27,28,29 are common to other elements and can be understood from more fundamental principles have become an important issue. In this paper we address this question by using the first-principles plane wave calculations within the density functional theory.…”

Section: Introductionmentioning

confidence: 99%

Pentagonal nanowires: A first-principles study of the atomic and electronic structure

et al. 2002

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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 LennardJones 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.

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“…Much work has been done for synthesization of nanowire by many new methods (Ono et al, 1997). Genetic algorithm study of the structure of nanowire has been carried out by our research group (Wang et al, 2001). A microscopic description of the melting behavior of nanowire is probably one of the most important problems in physical and material sciences.…”

Section: Melting Behavior Of 1-d Nickel Nanowirementioning

confidence: 99%