NiAl(110) Surface as a Template for Growing Transition Metal Linear Atomic Chains: A DFT Investigation

San-Miguel, Miguel A.; Amorim, Edgard P. M.; Silva, E. Z. da

doi:10.1021/jp5097635

Cited by 7 publications

(18 citation statements)

References 37 publications

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“…However, for the main Ag or Au LACs, that is, in the cases in which the lateral interactions play a major role, the d PDOS becomes clearly broader. 38,45…”

Section: Resultsmentioning

confidence: 99%

“…It is also important to note that, as previously shown, because of the distance between the adsorption sites, the only direction possible to form the LACs is [001]; consequently, this is the case studied here. 38,45…”

Section: Computational Modelmentioning

confidence: 99%

“…26−29 Several reported computer simulation studies focused on atomic adsorption processes, 30−32 molecular adsorption, 33−35 and the impressive ability to build interesting structures on these substrates. 36−38…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface

2018

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Metallic nanoalloys are essential because of the synergistic effects rather than the merely additive effects of the metal components. Nanoscience is currently able to produce one-atom-thick linear atomic chains (LACs), and the NiAl(110) surface is a well-tested template used to build them. We report the first study based on ab initio density functional theory methods of one-dimensional transition-metal (TM) nanoalloys (i.e., LACs) grown on the NiAl(110) surface. This is a comprehensive and detailed computational study of the effect of alloying groups 10 and 11 metals (Pd, Pt, Cu, Ag, and Au) in LACs supported on the NiAl(110) surfaces to elucidate the structural, energetic, and electronic properties. From the TM series studied here, Pt appears to be an energy-stabilization species; meanwhile, Ag has a contrasting behavior. The work function changes because the alloying in LACs was satisfactorily explained from the explicit surface dipole moment calculations using an ab initio calculation-based approach, which captured the electron density redistribution upon building the LAC.

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“…However, for the main Ag or Au LACs, that is, in the cases in which the lateral interactions play a major role, the d PDOS becomes clearly broader. 38,45…”

Section: Resultsmentioning

confidence: 99%

Section: Computational Modelmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface

2018

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“…Formation of suspended metallic chains of heavy transition metals using mechanically controllable break junction experiments is one of the approaches [8][9][10]. Other approach is the manipulation of atoms on the substrate with the help of scanning tunneling microscope that make one to several atoms thick nanowires on the substrate [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26]. Pioneering work by Nilius et al [13] on Au and Au-Pd chains formed on NiAl(110) substrate has been followed by a series of theoretical studies to get insight into interplay between structure and electronic properties.…”

Section: Introductionmentioning

confidence: 99%

“…Pioneering work by Nilius et al [13] on Au and Au-Pd chains formed on NiAl(110) substrate has been followed by a series of theoretical studies to get insight into interplay between structure and electronic properties. [14][15][16][17][18][19][20][21][22][23][24] A complete series of reports by Miguel A have presented detailed study of bond formation and charge transfer mechanism for monomers and atomic chains of late transition elements [21][22][23][24]. The most recent report along these lines sheds light into change in structural and electronic properties, on alloying these atomic chains by single atom impurity of various elements [24].…”

Section: Introductionmentioning

confidence: 99%

Effect of Substrate on Structural and Electronic Properties of Au-Pd, Au-Pt and Au-Ag Atomic Chains

Dave

Sharma

2020

AJOPACS

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We report structure and electronic properties of Au-Pd, Au-Pt and Au-Ag bimetallic atomic chains absorbed on NiAl(110) and Cu(110) substrate. It is found that the presence of substrate significantly influences the electronic structure of the chains. Atoms of single chains of Au-Pd, Au-Pt and Au-Ag bind more strongly with Ni atoms of NiAl substrate, as compared with Cu atoms in Cu(110). The interaction between chain atoms is found stronger than the chain-substrate atoms, when chains are placed on Cu substrate, while it is other way round in case of chains on NiAl substrate. Effect of change in positions of atoms in bimetallic chains in presence of substrate is studied by placing double chains of Au-Pd, Au-Pt and Au-Ag on Cu (110) substrate in three different configurations. It is found that Au-Pd and Au-Pt bimetallic chains stabilize in double zigzag topology, when placed on Cu (110) substrate. While Au-Ag chains exhibit ladder topology on Cu(110) substrate. Ferromagnetism that is observed in ground state of free standing chains of Au-Pd and Au-Pt is not found when chains are absorbed on NiAl(110) and Cu(110) substrate. It is likely that the interaction between chain and substrate atoms results to zero magnetic moment.

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Ethanol Oxidation Reaction Mechanism on Gold Nanowires from Density Functional Theory

2022

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Thin gold nanowires (NWs) are materials that could be used as support in different chemical reactions. Using density functional theory (DFT) it was shown that NWs that form linear atomic chains (LACs) are suitable for stimulating chemical reactions. To this end, the oxidation reaction of ethanol supported on the LACs of AuÀ NWs was investigated. Two types of LACs were used for the study, one pure and the other with an oxygen impurity. The results showed that the oxygen atom in the LAC fulfills important functions throughout the reaction pathway. Before the chemical reaction, it was observed that the LAC with impurity gains structural stability, that is, the oxygen acts as an anchor for the gold atoms in the LAC. In addition, the LAC was shown to be sensitive to disturbances in its vicinity, which modifies its nucleophilic character. During the chemical reaction, the oxidation of ethanol occurs through two different reaction paths and in two stages, both producing acetaldehyde (CH 3 CHO). The different reaction pathways are a consequence of the presence of oxygen in the LAC (oxygen conditions the formation of reaction intermediates). In addition, the oxygen in the LAC also modifies the kinetic behavior in both reaction stages. It was observed that, by introducing an oxygen impurity in the LAC, the activation energy barriers decrease ~69 % and ~97 % in the first and second reaction stages, respectively.

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NiAl(110) Surface as a Template for Growing Transition Metal Linear Atomic Chains: A DFT Investigation

Cited by 7 publications

References 37 publications

Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface

Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface

Effect of Substrate on Structural and Electronic Properties of Au-Pd, Au-Pt and Au-Ag Atomic Chains

Ethanol Oxidation Reaction Mechanism on Gold Nanowires from Density Functional Theory

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