On the melting phase transition of aluminum clusters around 55 atoms

Zhang, W; Zhang, FS; Zhu, ZY

doi:10.1140/epjd/e2007-00122-9

Cited by 15 publications

(20 citation statements)

References 23 publications

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“…A controversy has arisen regarding the correct global minimum ͑GM͒ for Al 13 : the optimizations based on parametrized potential models 32,34,35,41,42,46,52 invariably predict an icosahedral structure, but these methods do not contain an explicit description of the electronic degrees of freedom and their accuracy is questionable. A majority of the ab initio calculations ͓mostly based on density functional theory ͑DFT͒ and differing in the election of exchangecorrelation functional, aluminum pseudopotential, and basis set͔ predict an icosahedron as the most stable structure, [22][23][24][25]27,28,30,33,37,39,45 but a small number of calculations 26,31,38,48,49 predict a decahedron to be more stable.…”

Section: Introductionmentioning

confidence: 99%

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

Aguado

López

2009

The Journal of Chemical Physics

103

105

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Putative global minima of neutral ͑Al n ͒ and singly charged ͑Al n + and Al n − ͒ aluminum clusters with n = 13-34 have been located from first-principles density functional theory structural optimizations. The calculations include spin polarization and employ the generalized gradient approximation of Perdew, Burke, and Ernzerhof to describe exchange-correlation electronic effects. Our results show that icosahedral growth dominates the structures of aluminum clusters for n = 13-22. For n = 23-34, there is a strong competition between decahedral structures, relaxed fragments of a fcc crystalline lattice ͑some of them including stacking faults͒, and hexagonal prismatic structures. For such small cluster sizes, there is no evidence yet for a clear establishment of the fcc atomic packing prevalent in bulk aluminum. The global minimum structure for a given number of atoms depends significantly on the cluster charge for most cluster sizes. An explicit comparison is made with previous theoretical results in the range n = 13-30: for n = 19, 22, 24, 25, 26, 29, 30 we locate a lower energy structure than previously reported. Sizes n = 32, 33 are studied here for the first time by an ab initio technique.

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Section: Introductionmentioning

confidence: 99%

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

Aguado

López

2009

The Journal of Chemical Physics

103

105

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“…POSS molecules have hybrid (organic-inorganic) architecture and their structure contains a stable inorganic Si-O core, which is intermediate between silica and silicones [15][16][17][18][19][20]. This core is covered externally by organic substituents which can be modified to yield a wide range of polarities and functionalities [15][16][17][18][19][20][21][22][23][24][25].…”

Section: Introductionmentioning

confidence: 99%

Roles of graphite oxide, clay and POSS during the combustion of polyamide 6

Dasari

Mai

et al. 2009

Polymer

117

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“…10 Under the conventional technology, the material with pores is generally produced by a foaming agent, but the pores generated thereof are difficult to control, and the mechanical properties and thermal properties of the composite material are liable to be lowered. [11][12][13] In the case of extensive research, it was found that nano-pores introduced by nanoparticles are homogeneous and good for mechanical and thermal properties. [14][15][16] Meanwhile, as for lowering dielectric loss, less polar curing agents is beneficial.…”

Section: Introductionmentioning

confidence: 99%

Epoxy/benzoxazinyl POSS nanocomposite resin with low dielectric constant and excellent thermal stability

Feng

Zhang

et al. 2020

J of Applied Polymer Sci

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Benzoxazinyl modified polyhedral oligomeric silsesquioxane (BZPOSS) is successfully synthesized and used to prepare nanocomposites with bisphenol A type epoxy resin (E51). The differential scanning calorimetry results showed the curing peak temperature of E51/BZPOSS blend decrease to 242 C, suggesting the high catalytic activity of BZPOSS to the polymerization of E51. The scanning electron microscope micrographs of poly(E51/BZPOSS)s and silicon element distribution maps given by EDS both demonstrated homogeneous dispersion of BZPOSS. Dielectric properties tests confirmed the dielectric constant can be reduced by the introduction of BZPOSS, which is attributed to the nano-pores from the cage structure of POSS. When 20 wt% BZPOSS was added, the dielectric constant decreased to 2.28 at 1 MHz. Meanwhile, DMA and TGA results indicated the thermal stability and heat resistance of poly(E51/BZPOSS)s at high temperature increased with the increase of BZPOSS, which is due to the increase of the crosslinking density and the change of crosslinking structure of copolymer.

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On the melting phase transition of aluminum clusters around 55 atoms

Cited by 15 publications

References 23 publications

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

Structures and stabilities of Aln+, Aln, and Aln− (n=13–34) clusters

Roles of graphite oxide, clay and POSS during the combustion of polyamide 6

Epoxy/benzoxazinyl POSS nanocomposite resin with low dielectric constant and excellent thermal stability

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