An investigation of hydrogen bonded neutral B4Hn (n=1–11) and anionic clusters: Density functional study

Böyükata, Mustafa; Özdoğan, Cem; Güvenç, Zi̇ya B.

doi:10.1016/j.theochem.2006.10.015

Cited by 24 publications

(46 citation statements)

References 16 publications

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“…Moreover, any experimental investigation and production of isolated microclusters are extremely difficult. Computational studies provide helpful atomistic level simulations by using density functional/ab initio calculations [11][12][13][14] or any accurate empirical model potential energy functions (PEF) with efficient methods. 15 For ab initio calculations, in spite of providing accurate results, it is difficult to determine the lowest-energy structure of large size cluster due to a prohibitive computational Böyükata and Belchior 885 Vol.…”

Section: -10mentioning

confidence: 99%

“…The peaks observed in Figure 3c correspond to the most stable structures (magic clusters) and the minima show the least stable sizes. Although it is known that the theoretical results of cluster stabilities are determined by the 2 E, this term has been assigned in the literature 14,15,19,39,46,49,67 as equivalent to the term of magic clusters as also indicated, for example, in references 6 and 40. In the actual work the same term is therefore used but one should remember that the correct is the second difference of the cohesive energy.…”

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confidence: 99%

“…From Cu 8 to Cu 13 the icosahedrons packing based growing pattern based on pentagonal bipyramid structure of Cu 7 results in decrease for maximum pair distances. An addition of an atom to the triangular open sites of Cu 13 suddenly leads to a new increase in the maximum pair distance for Cu 14 , while the spherical structures of Cu 15 , with 6-atom rings, leads to a decrease in the maximum pair distance. Up to Cu 19 , the growing pattern is based on 13-atom geometry.…”

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Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Böyükata¹,

Belchior²

2008

J. Braz. Chem. Soc.

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Simulações usando a dinâmica molecular foram efetuadas, considerando-se um potencial empírico para investigar geometrias, padrões de crescimentos, estabilidades de estruturas e energias para clusters de Cu n (n = 2-45). Os clusters estáveis otimizados foram calculados pelo rearranjo via processo de colisão. O presente procedimento apresenta-se como uma alternativa eficiente para a identificação do crescimento de clusters e como uma técnica de otimização. Foi verificado que os clusters de cobre preferem formar estruturas compactas tridimensionais em determinadas configurações enquanto os sistemas de tamanho médio apresentam simetria esférica. Além disso, também foram observadas correlações entre os arranjos atômicos e os números mágicos dos clusters. Particularmente, verificou-se que Cu 26 tem uma estabilidade equivalente ao sistema Cu 13 . Molecular dynamics simulations, via an empirical potential, have been performed in order to investigate geometries, growing patterns, structural stabilities, energetics, and magic sizes of copper clusters, Cu n (n = 2-45). Possible optimal stable structures of the clusters have been generated through following rearrangement collision of the system in fusion regime. This process serves as an efficient alternative to the growing path identification and the optimization techniques. It has been found that copper clusters prefer to form three-dimensional compact structures in the determined configurations and the appearances of medium sizes are five fold symmetry on the spherical clusters. Moreover, relevant relations between atomic arrangements in the clusters and the magic sizes have been observed. Cu 26 may be accepted as another putative magic size like Cu 13 .Keywords: copper, cluster, potential energy function, molecular dynamics IntroductionClusters are quite different from solid-state materials. They are aggregates of nanoscale size, with an intermediate state of matter between molecules and bulk. They also exhibit a range of unusual physical and chemical properties, such as structural, electronic, and thermodynamic. Metallic clusters have been the subjects of intense research. Due to their broad applications toward biology, catalysis, and nanotechnology, research on clusters has shown considerable development in both experimental and theoretical investigations. [1][2][3][4][5][6] Understanding the intricate connection between the atomic and electronic structures can represent an important preliminary step toward the possible use of metal nanoclusters in future nanotechnological applications. [1][2][3][4][5][6] In this respect, the changes of cluster properties as a function of size, such as evolution from small to large clusters, is one of the most interesting issues. 6 Systematic structural studies represent the starting point for understanding other general cluster properties. Hence, enormous efforts are devoted to determine the lowest energy structures of transition metal (TM) clusters. 5-10Unfortunately, determination of equilibrium structures, and of atomic arrangemen...

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Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Böyükata¹,

Belchior²

2008

J. Braz. Chem. Soc.

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“…However, little has been known about the nature of the partially hydrogenated B n H m clusters which contain fewer hydrogen atoms than boron atoms (n>m). Limited such examples include the planar B 7 H 2 - [10,11], B 4 H n (n01-3) [12], and B 6 H 5 + [13]. Upon hydrogenation of the convex C 3v B 12 at the six corner positions, Szwacki and coworkers recently predicted the existence of the perfectly planar D 3h B 12 H 6 which they called borozene [14].…”

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confidence: 99%

Planar π-aromatic C3h B6H 3 + and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H 3 + and D2h C4H4

2012

J Mol Model

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Based upon extensive density functional theory and wave function theory calculations performed in this work, we predict the existence of the perfectly planar triangle C(3h) B(6)H(3)(+) (1, (1)A') and the double-chain stripe C(2h) B(8)H(2) (9, (1)A(g)) which are the ground states of the systems and the inorganic analogues of cyclopropene cation D(3h) C(3)H (3) (+) and cyclobutadiene D(2h) C(4)H(4), respectively. Detailed adaptive natural density partitioning (AdNDP) analyses indicate that C(3h) B(6)H (3) (+) is π plus σ doubly aromatic with two delocalized π-electrons and six delocalized σ-electrons formally conforming to the 4n + 2 aromatic rule, while C(2h) B(8)H(2) is π antiaromatic and σ aromatic with four delocalized π-electrons and ten delocalized σ-electrons. The perfectly planar C(2h) B(8)H(4) (5, (1)A(g)) also proves to be π antiaromatic analogous to D(2h) C(4)H(4), but it appears to be a local minimum about 50 kJ mol(-1) less stable than the three dimensional C(s) B(8)H(4)(6, (1)A'). AdNDP, nucleus independent chemical shifts (NICS) and electron localization function (ELF) analyses indicate that these boron hydride clusters form islands of both σ- and π-aromaticities and are overall aromatic in nature in ELF aromatic criteria.

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“…Li et al [13] has studied the structure and bonding characteristics of small boron-rich boron hydride clusters to explore the relationship between hydroboron clusters and their hydrocarbon counterparts. Mustafa [23] has done some researches on the hydrogen bonded neutral B 4 H n (n = 1-11) and anionic B 4 H 11 -1 clusters with DFT method. On the other hand, the Magnesium has been regarded as the promising hydrogen storage material for its high hydrogen storage capacity which is predicted theoretically to be as high as 7.6 %.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Dissociation of H2 on B n and MgB n (n = 2–7) Clusters: A DFT Investigation

Zhao

et al. 2014

J Clust Sci

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Density functional theory at the B3LYP/6-311??G(d,p) level was used to study the adsorption and dissociation property of a single H 2 molecule on MgB n (n = 2-7) clusters. The hydrogenated structures with lowest-energy of different cluster sizes demonstrate that H atoms prefer to bind with the terminated B atoms with small coordination number by single bond. The structural and electronic stabilities of the hydrogenated clusters were investigated via analyzing the average binding energy, fragmentation energy, second-order energy difference, vertical ionization potential, vertical electron affinity and HOMO-LUMO gap energy. We also explored the feasibility of hydrogenation on B n and MgB n clusters from the viewpoints of thermodynamics and kinetics. The results demonstrate that the adsorption and dissociation of H 2 on the MgB n clusters vary with cluster sizes. H 2 tends to adsorb on the planar boron clusters rather than on three-dimensional boron clusters. Mg doping on B 4 can improve the H 2 storage both in the terms of thermodynamics and kinetic. Moreover, a new bonding way of H 2 with boron clusters was found. Our work provided valuable information for the future boron-based H 2 storage nano-materials.

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An investigation of hydrogen bonded neutral B4Hn (n=1–11) and anionic clusters: Density functional study

Cited by 24 publications

References 16 publications

Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Structural and energetic analysis of copper clusters: MD study of Cu n (n = 2-45)

Planar π-aromatic C3h B6H 3 + and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H 3 + and D2h C4H4

Adsorption and Dissociation of H2 on B n and MgB n (n = 2–7) Clusters: A DFT Investigation

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