Calculation of binary and ternary metallic immiscible clusters with icosahedral structures

Dzhurakhalov, A.A.; Atanasov, Ivailo; Hou, Marc

doi:10.1103/physrevb.77.115415

Cited by 14 publications

(12 citation statements)

References 74 publications

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“…To highlight the quality of our global optimization procedures, it should be pointed out that the fcc minimum was not within the seeding structures but has been reached by normal global optimization operations, a feat that is generally considered to be difficult already in the homoatomic case. These findings are in agreement with results by Calvo and Yurtsever 8 on binary LJ clusters using a standard LJ (6,12,6) potential for Ar-Xe and Kr-Xe compositions. Considering the above-mentioned qualitatively good agreement of the standard LJ potential with our reference data in the case of the heavier noble gases, this does not come as a surprise.…”

Section: Global Optimization Of Mixed Clusterssupporting

confidence: 94%

“…10,11 For ternary LJ clusters, however, we could locate only one single paper. 12 More strongly mixed LJ clusters apparently have not yet been examined at all, except in a prelude 13 to the present work. Clearly, heterogenous LJ clusters of widely varying composition offer highly interesting additional perspectives on how variations in preferred structures emerge.…”

Section: Introductionmentioning

confidence: 94%

“…Despite known failures, the standard LJ (6,12,6) potential offers a reasonable compromise between simplicity and accuracy for the homogeneous case. Some robustness is commonly assumed, although to our knowledge it has not yet been demonstrated explicitly.…”

Section: Introductionmentioning

confidence: 99%

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Composition‐induced structural transitions in mixed Lennard‐Jones clusters: Global reparametrization and optimization

Dieterich

Hartke

2011

J Comput Chem

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As extended benchmarks to global cluster structure optimization methods, we provide a first systematic point of entry into the world of strongly mixed rare gas clusters. A new set of generalized Lennard-Jones pair potentials is generated for this purpose, by fitting them to high-end ab initio reference data. Employing these potentials in our genetic algorithm-based global structure optimization framework, we examined various systems from binary to quinary mixtures of atom types. A central result from this study is that the famous fcc structure for 38 atoms can survive for certain binary mixtures but appears to be prone to collapsing into the dominating icosahedral structure, which we observed upon introduction of one single atom of a ternary type.

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Section: Global Optimization Of Mixed Clusterssupporting

confidence: 94%

Section: Introductionmentioning

confidence: 94%

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Composition‐induced structural transitions in mixed Lennard‐Jones clusters: Global reparametrization and optimization

Dieterich

Hartke

2011

J Comput Chem

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“…Binary clusters of simple ionic species such as NaCl also have received some attention, both with empirical potentials48 and with ab initio methods 49. Given the combinatorial explosion mentioned above, it is hardly surprising that studies of ternary clusters50 are quite rare, and that of higher‐order clusters51 have only just begun.…”

Section: Techniques and Applications Of Stochastic Global Optimizationmentioning

confidence: 99%

CMR 2005: 12.05: Use of in vivo imaging to follow siRNA‐mediated reporter gene inhibition in a transgenic mouse skin model

Wang¹,

Contag²,

Ilves³

et al. 2006

Contrast Media & Molecular

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Rationale and Objectives: A number of diseases of the skin could be treated with nucleic acid-based therapies and, owing to its accessibility, the skin represents an attractive tissue target for these approaches. RNA interference offers the potential for a novel therapeutic approach for treating skin disorders, and the ability to deliver high concentrations of these inhibitors locally to skin cells, without the side-effects associated with systemic delivery, should facilitate new treatment options for a variety of skin disorders including psoriasis, scleroderma, pachyonychia congenita and epidermolysis bullosa. Toward optimizing delivery of nucleic acids to skin, we employed a reporter gene construct (pL2G) expressing a hybrid fLuc/eGFP mRNA in a murine model and used imaging to assess expression levels. Methods: DNA was introduced by intradermal injection into footpads (AEelectroporation) and expression analyzed over time. Peak luciferase expression occurred between 24 and 48 h following injection and expression remained high for at least 7 days. Electroporation resulted in an $10-fold increase in delivery of reporter genes and had little or no effect on expression kinetics. In order to evaluate the ability of RNAi to inhibit skin gene expression, the pL2G reporter was co-injected with specific siRNAs targeting the eGFP region of the dual-function mRNA and the in vivo effects were relative to non-specific controls were measured. Results: The results revealed that specific eGFP siRNAs (but not nonspecific matched controls) strongly inhibited reporter gene expression in mice (>70% inhibition of fLuc activity). In parallel tissue culture experiments using human 293FT cells cotransfected with pL2G and a plasmid expressing secreted alkaline phosphatase (pSEAP, added to control for transfection efficiency), the eGFP inhibitors robustly inhibited eGFP expression (as determined by fluorescence microscopy) and fLuc expression (luciferase assay), with little or no effect on SEAP expression. Alternatively, transgenic mice constitutively expressing the L2G reporter were treated with multiple injections of the inhibitors and the in vivo effects were measured by following the fLuc and eGFP signal. The results revealed that specific unmodified and modified siRNAs (but not nonspecific matched controls) strongly inhibit reporter gene expression in mice. These results also indicated that siRNAs, delivered locally as RNAi or expressed from viral or nonviral vectors (shRNA), may be effective agents for treating skin disorders. The unmodified and modified siRNAs used in this study were kindly provided by Dharmacon. (1) were conjugated with biotinylated ultra-small (50 nm) superparamagnetic iron oxide particles (bUSPIO). Injections were performed stereotactically into the right lateral ventricles of rat brain. Spin-and gradient-echo MRI were performed at 4.7 T. Time points of 2 h (0) and 1, 3, 6 and 14 days after injection in vivo were studied (n ¼ 4).Results: bUSPIO conjugation with Baavi was demonstrated by atomic force microscopy...

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“…n ¼ 38 [23] and n ¼ 98 [24]. Literature on ternary clusters is extremely limited; in fact, we could locate only one significant paper [25] which apparently is starting off this line of research. (To avoid misunderstandings, we would like to emphasise that there are also related but traditionally separate research areas, for example inorganic chemistry style mixed metal clusters with bulky outer ligands, as those featuring in Refs.…”

Section: Introductionmentioning

confidence: 97%

OGOLEM: Global cluster structure optimisation for arbitrary mixtures of flexible molecules. A multiscaling, object-oriented approach

Dieterich¹,

Hartke²

2010

Molecular Physics

117

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In practical applications, global cluster structure optimisation has so far been limited largely to homogeneous clusters of atoms or small molecules, with little or no choice in the calculation of inter-particle forces. We eliminate these limitations by presenting a new program suite OGOLEM that is universal by design, both in cluster composition (including arbitrarily heterogeneous clusters of complicated molecules) and in its interfaces to force calculation backends. This is demonstrated by exemplary applications in two novel fields: strongly heterogeneous Lennard-Jones clusters (ternary, quaternary, quinary) and mixed clusters of the aminoglycoside Kanamycin A with sodium cations.

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Calculation of binary and ternary metallic immiscible clusters with icosahedral structures

Cited by 14 publications

References 74 publications

Composition‐induced structural transitions in mixed Lennard‐Jones clusters: Global reparametrization and optimization

Composition‐induced structural transitions in mixed Lennard‐Jones clusters: Global reparametrization and optimization

CMR 2005: 12.05: Use of in vivo imaging to follow siRNA‐mediated reporter gene inhibition in a transgenic mouse skin model

OGOLEM: Global cluster structure optimisation for arbitrary mixtures of flexible molecules. A multiscaling, object-oriented approach

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