Density-functional study of small and medium-sized<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">As</mml:mi><mml:mi>n</mml:mi></mml:msub></mml:math>clusters up to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>n</mml:mi><mml:mo>=</mml:mo><mml:mn>28</mml:mn></mml:mrow></mml:math>

Zhao, Jijun; Zhou, Xiaobo; Chen, Xiaoshuang; Wang, Jinlan; Jellinek, Julius

doi:10.1103/physrevb.73.115418

Cited by 29 publications

(41 citation statements)

References 60 publications

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“…[21] The As 18 and As 28 chains were found to be energetically favored, suggesting the feasibility of longer chains as well. We optimized the structures of longer C 2v -symmetric chains, As 38 , As 58 , and As 78 , resulting in bent structures similar to their phosphorus counterparts.…”

Section: Ring-shaped Allotropes Of Arsenicmentioning

confidence: 96%

“…The I h -symmetric [As@Ni 12 @As 20 ] 3À ion, which has an As 20 cage as its outer shell, was recently synthesized. [20] C 2v -symmetric chain-like As n clusters, such as As 28 , have been predicted to surpass the As 20 cage in stability, [21] similar to phosphorus. [22] Both experimental photoelectron spectroscopy [23] and computational methods [24] have been applied to study the As n clusters (n = 1-5) and their anions.…”

Section: Introductionmentioning

confidence: 99%

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Icosahedral and Ring‐Shaped Allotropes of Arsenic

2007

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We predict the existence of two novel families of arsenic nanostructures: icosahedral cages and ring-shaped chains. Quantum chemical calculations on the cages, rings, and the experimentally known allotropes of arsenic suggest the nanostructures to be thermodynamically stable. The icosahedral cages are modifications of the gray allotrope of arsenic, while the ring-shaped chains are structurally related to the red allotrope of phosphorus. Comparisons between the analogous allotropes of arsenic and phosphorus show distinct differences. While phosphorus favors the ring-shaped chains over the icosahedral cages, large cages become favorable for arsenic. From the thermodynamical point of view, experimental preparation of the proposed families of arsenic nanostructures is expected to be viable.

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Section: Ring-shaped Allotropes Of Arsenicmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Icosahedral and Ring‐Shaped Allotropes of Arsenic

2007

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“…We have adopted an all-electron basis set of the double-numericalplus-d-polarization (DND) type. 13 The convergence criterion of geometry optimization is set to 2 * 10 −3 a.u. on the maximum force of each atom.…”

Section: Methodsmentioning

confidence: 99%

Structural and Electronic Properties of PbnSn Clusters (n = 1–9)

Xu¹,

Xing²,

Ding³

et al. 2009

Jnl of Comp & Theo Nano

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The results of structural and electronic properties of Pb n S n clusters in the size range n ≤ 9 are presented by using an all-electron density functional theory with the generalized gradient approximation. The ringlike structures have been determined to be the lowest-energy configurations in the case of the smaller clusters at n ≤ 2, and the three-dimensional spheroid configurations have been found for the larger ones at n = 4-9. The three dimensional structures can be viewed as being built from the Pb 2 S 2 and Pb 3 S 3 rings. The calculation shows that the magic number of Pb n S n clusters is n = 4. The size-dependent physical properties of clusters such as electron affinities, gaps between lowest-unoccupied and highest-occupied molecular orbitals and the electron density of states are discussed.

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“…Since 1993, there have been several pioneering works of utilising GA to determine the cluster structures, showing impressive efficiency. [20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37] An extraordinary example is the derivation of buckyball structure of C 60 starting from a random configuration by Deaven and Ho. [23] Motivated by this success, there have been increasing interests in the applications of GA to search the global minima of a variety of clusters from noble gas clusters to metal and semiconductor clusters.…”

Section: Comprehensive Genetic Algorithmmentioning

confidence: 99%

“…[23] Motivated by this success, there have been increasing interests in the applications of GA to search the global minima of a variety of clusters from noble gas clusters to metal and semiconductor clusters. In those early studies, the PESs of clusters were approximately described by semi-empirical models or empirical potentials, [27][28][29][30][31][32][33][34][35][36][37] and further first-principles calculations were performed to refine the candidate structures from empirical GA search. Although such hybrid strategy significantly reduces the computational cost with regard to full ab initio search, its reliability might be questionable, especially for those clusters with complicated bonding and cannot be well described by any empirical potentials.…”

Section: Comprehensive Genetic Algorithmmentioning

confidence: 99%

Comprehensive genetic algorithm forab initioglobal optimisation of clusters

Zhao

Shi

Sai

et al. 2016

Molecular Simulation

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101

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Cluster, as the aggregate of a few to thousands of atoms or molecules, bridges the microscopic world of atoms and molecules and the macroscopic world of condensed matters. The physical and chemical properties of a cluster are determined by its ground state structure, which is significantly different from its bulk structure and sensitively relies on the cluster size. As a well-known nondeterministic polynomial-time hard problem, determining the ground state structure of a cluster is a challenging task due to the extreme complexity of high-dimensional potential energy surface (PES). Genetic algorithm (GA) is an efficient global optimisation method to explore the PES of clusters. Recently, we have developed a GA-based programme, namely comprehensive genetic algorithm (CGA), and incorporated it with ab initio calculations. Using this programme, the lowest energy structures of a variety of elemental and compound clusters with different types of chemical bonding have been determined, and their physical properties have been investigated and compared with experimental data. In this article, we will describe the technique details of CGA programme and present an overview of its successful applications.

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Density-functional study of small and medium-sizedAsnclusters up ton=28

Cited by 29 publications

References 60 publications

Icosahedral and Ring‐Shaped Allotropes of Arsenic

Icosahedral and Ring‐Shaped Allotropes of Arsenic

Structural and Electronic Properties of Pb<SUB><I>n</I></SUB>S<SUB><I>n</I></SUB> Clusters (<I>n</I> = 1–9)

Comprehensive genetic algorithm forab initioglobal optimisation of clusters

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