Structural reciprocity effect in binary silicon–bismuth clusters

Zdetsis, Aristides D.

doi:10.1016/j.cplett.2010.05.010

Cited by 7 publications

(1 citation statement)

References 36 publications

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“…This rule, suggested by Zdetsis, has been also tested and verified by Jin et al [ 20 ]. Finally, analogies (4) through (7) have been demonstrated to be valid by the author [ 21 - 24 ]. Thus, in this study, the working area of the periodic table will be as in Figure 2 .…”

Section: Introductionmentioning

confidence: 99%

Designing novel Sn-Bi, Si-C and Ge-C nanostructures, using simple theoretical chemical similarities

Zdetsis

2011

Nanoscale Res Lett

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A framework of simple, transparent and powerful concepts is presented which is based on isoelectronic (or isovalent) principles, analogies, regularities and similarities. These analogies could be considered as conceptual extensions of the periodical table of the elements, assuming that two atoms or molecules having the same number of valence electrons would be expected to have similar or homologous properties. In addition, such similar moieties should be able, in principle, to replace each other in more complex structures and nanocomposites. This is only partly true and only occurs under certain conditions which are investigated and reviewed here. When successful, these concepts are very powerful and transparent, leading to a large variety of nanomaterials based on Si and other group 14 elements, similar to well known and well studied analogous materials based on boron and carbon. Such nanomaterias designed in silico include, among many others, Si-C, Sn-Bi, Si-C and Ge-C clusters, rings, nanowheels, nanorodes, nanocages and multidecker sandwiches, as well as silicon planar rings and fullerenes similar to the analogous sp2 bonding carbon structures. It is shown that this pedagogically simple and transparent framework can lead to an endless variety of novel and functional nanomaterials with important potential applications in nanotechnology, nanomedicine and nanobiology. Some of the so called predicted structures have been already synthesized, not necessarily with the same rational and motivation. Finally, it is anticipated that such powerful and transparent rules and analogies, in addition to their predictive power, could also lead to far-reaching interpretations and a deeper understanding of already known results and information.

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Section: Introductionmentioning

confidence: 99%

Designing novel Sn-Bi, Si-C and Ge-C nanostructures, using simple theoretical chemical similarities

Zdetsis

2011

Nanoscale Res Lett

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A theoretical study of the dependence of the AS_xSi_6−x cluster structures and properties on composition

Gao

Finlow

et al. 2011

Int J of Quantum Chemistry

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The effect of the composition ratio between arsenic and silicon atoms on the structures and properties of As x Si 6Àx (x ¼ 0-6) have been systematically investigated using the density functional theory at the B3LYP/6-311þG* level. The As x Si 6Àx clusters prefer substitutional rather than attaching structures; the Si-rich clusters favor Si 6 -like structures, whereas the As-rich clusters prefer As 6 -like structures. The As atoms locating at the framework may explain the difficulty of removal of arsenic impurities from polycrystalline silicon. In general, the average binding energies gradually decrease, implying the As x Si 6Àx clusters become increasingly unstable as x increases. Both the HOMO-LUMO gaps and the As-dissociation energies present a strong even-odd alternation, implying alternating chemical stability, with the even x members being more stable than the odd ones. The dissociation energies of an As atom from As x Si 6Àx are: 3.07, 2.84, 1.84, 2.52, 1.86, and 2.85 eV, for x ¼ 1-6, respectively, and 3.80, 3.08, 2.64, 3.01, 2.93, 3.16 eV for Si (x ¼ 0-5). These dissociation energy results Correspondence

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Global optimization of clusters using electronic structure methods

Heiles

Johnston

2013

Int J of Quantum Chemistry

202

191

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Over the past decade, there has been a significant growth in the development and application of methods for performing global optimization (GO) of cluster and nanoparticle structures using first-principles electronic structure methods coupled to sophisticated search algorithms. This has in part been driven by the desire to avoid the use of empirical potentials (EPs), especially in cases where no reliable potentials exist to guide the search toward reasonable regions of configuration space. This has been facilitated by improvements in the reliability of the search algorithms, increased efficiency of the electronic structure methods, and the development of faster, multiprocessor high-performance computing architectures. In this review, we give a brief overview of GO algorithms, though concentrating mainly on genetic algorithm and basin hopping techniques, first in combination with EPs. The major part of the review then deals with details of the implementation and application of these search methods to allow exploration for global minimum cluster structures directly using electronic structure methods and, in particular, density functional theory. Example applications are presented, ranging from isolated monometallic and bimetallic clusters to molecular clusters and ligated and surface supported metal clusters. Finally, some possible future developments are highlighted.

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Structural reciprocity effect in binary silicon–bismuth clusters

Cited by 7 publications

References 36 publications

Designing novel Sn-Bi, Si-C and Ge-C nanostructures, using simple theoretical chemical similarities

Designing novel Sn-Bi, Si-C and Ge-C nanostructures, using simple theoretical chemical similarities

A theoretical study of the dependence of the AS_xSi_6−x cluster structures and properties on composition

Global optimization of clusters using electronic structure methods

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Structural reciprocity effect in binary silicon–bismuth clusters

Cited by 7 publications

References 36 publications

Designing novel Sn-Bi, Si-C and Ge-C nanostructures, using simple theoretical chemical similarities

Designing novel Sn-Bi, Si-C and Ge-C nanostructures, using simple theoretical chemical similarities

A theoretical study of the dependence of the ASxSi6−x cluster structures and properties on composition

Global optimization of clusters using electronic structure methods

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A theoretical study of the dependence of the AS_xSi_6−x cluster structures and properties on composition