Structure of large gold clusters obtained by global optimization using the minima hopping method

Bao, Kuo; Goedecker, Stefan; Koga, Kenji; Lançon, Frédéric; Neelov, Alexey

doi:10.1103/physrevb.79.041405

Cited by 68 publications

(73 citation statements)

References 24 publications

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“…26 It has been successfully applied to various isolated systems such as Lennard-Jones and silicon clusters, [26][27][28] doped silicon fullerenes, 29 complex biological molecules 30 and large gold clusters. 31 The MH method has also been used in other applications, such as providing realistic atomic force microscopy (AFM) tips for AFM simulations. In this paper we present an approach for structure prediction of crystals by generalizing the MH method to periodic systems with pressure constraint.…”

Section: 5mentioning

confidence: 99%

Crystal structure prediction using the minima hopping method

Amsler

Goedecker²

2010

The Journal of Chemical Physics

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292

238

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A structure prediction method is presented based on the Minima Hopping method. Optimized moves on the configurational enthalpy surface are performed to escape local minima using variable cell shape molecular dynamics by aligning the initial atomic and cell velocities to low curvature directions of the current minimum. The method is applied to both silicon crystals and binary Lennard-Jones mixtures and the results are compared to previous investigations. It is shown that a high success rate is achieved and a reliable prediction of unknown ground state structures is possible.

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Section: 5mentioning

confidence: 99%

Crystal structure prediction using the minima hopping method

Amsler

Goedecker²

2010

The Journal of Chemical Physics

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292

238

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“…The reliability of this method was shown in many applications that were recently reported. [29][30][31][32][33][34][35][36][37][38] The super-cell approach implemented in Phonopy 39,40 was used to analyze the phonon frequency spectrum and investigate the dynamical stability of the structures examined. In this approach, the phonon frequencies were calculated from the dynamical matrix of which the force constants were evaluated in vasp.…”

Section: Methodsmentioning

confidence: 99%

First-principles predicted low-energy structures of NaSc(BH4)4

Tran

Amsler

Botti

et al. 2014

The Journal of Chemical Physics

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According to previous interpretations of experimental data, sodium-scandium doublecation borohydride NaSc(BH 4 ) 4 crystallizes in the crystallographic space group Cmcm where each sodium (scandium) atom is surrounded by six scandium (sodium) atoms. A careful investigation of this phase based on ab initio calculations indicates that the structure is dynamically unstable and gives rise to an energetically and dynamically more favorable phase with C222 1 symmetry and nearly identical x-ray diffraction pattern. By additionally performing extensive structural searches with the minima-hopping method we discover a class of new low-energy structures exhibiting a novel structural motif in which each sodium (scandium) atom is surrounded by four scandium (sodium) atoms arranged at the corners of either a rectangle with nearly equal sides or a tetrahedron. These new phases are all predicted to be insulators with band gaps of 7.9 − 8.2 eV. Finally, we estimate the influence of these structures on the hydrogen-storage performance of NaSc(BH 4 ) 4 .

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“…These species have important role as building blocks in nanoscale electronic and optical and medical diagnostic devices. The structure of gold clusters, Au n , shows a surprising dependence on n as determined by calculational theory [128]. Then again, the structure of homoatomic clusters even for small n of common, maingroup, elements shows surprising features, e.g., C 6 [129].…”

Section: Issuementioning

confidence: 97%