Theoretical study of the structural evolution of small hydrogenated silicon clusters: Si6Hx

Miyazaki, Takehide; Uda, Tsuyoshi; Štich, Ivan; Terakura, Kiyoyuki

doi:10.1016/0009-2614(96)01020-2

Cited by 53 publications

(63 citation statements)

References 31 publications

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“…Eventually it falls in the (c) Si 6 H 6 structure, which is 10 kcal=mol lower in energy than the one assumed in Ref. [25] for the same stoichiometry. From (c) it loses a second H 2 molecule, also endothermically, and explores a variety of Si 6 H 4 geometries, among …”

mentioning

confidence: 55%

“…2(b) and 2(c), that are much lower in energy than 2(a), the one predicted in Ref. [25]. This shows that the method has the potential to outperform chemical intuition and to be more efficient than optimization methods such as simulated annealing.…”

mentioning

confidence: 68%

“…Different methods have been applied to the study of this problem [21][22][23][24]. More recently Miyazaki et al [25] have studied the n 6 case and its hydrogenated derivatives. For each stoichiometry studied, possible equilibrium structures have been proposed, which usually show high symmetry and an even distribution of the H atoms.…”

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confidence: 99%

“…2(a)] reported in Ref. [25], we apply our method to the dehydrogenation process. Natural variables of choice for such a process are the Si-Si, Si-H, and H-H coordination numbers.…”

mentioning

confidence: 99%

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Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics

Iannuzzi¹,

Laio²,

Parrinello³

2003

Phys. Rev. Lett.

747

935

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The possibility of observing chemical reactions in ab initio molecular dynamics runs is severely hindered by the short simulation time accessible. We propose a new method for accelerating the reaction process, based on the ideas of the extended Lagrangian and coarse-grained non-Markovian metadynamics. We demonstrate that by this method it is possible to simulate reactions involving complex atomic rearrangements and very large energy barriers in runs of a few picoseconds.

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mentioning

confidence: 55%

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confidence: 68%

mentioning

confidence: 99%

“…2(a)] reported in Ref. [25], we apply our method to the dehydrogenation process. Natural variables of choice for such a process are the Si-Si, Si-H, and H-H coordination numbers.…”

mentioning

confidence: 99%

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Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics

Iannuzzi¹,

Laio²,

Parrinello³

2003

Phys. Rev. Lett.

747

935

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“…One of the peaks of the spectrum obtained with Ar gas is not at x = 1, but at x = 0. This peak corresponds to the socalled "compact structure" with or without an additional H atom [10,11]. The above result indicates that Si 6 H + 1 easily loses its H atom due to collisions with Ar atoms which have a large mass.…”

Section: Mass Spectra and Stability Of Grown Si N H + X Clustersmentioning

confidence: 78%

Growth and transport of structure-controlled hydrogenated Si clusters for deposition on solid surfaces

Watanabe¹,

Kanayama²

1998

Applied Physics A: Materials Science & Processing

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We have studied the growth and transport of hydrogenated Si clusters in a vacuum system which has a cluster growth chamber consisting of an ion trap, a mass-selection chamber, and a cluster deposition chamber. The grown clusters were analyzed by mass spectrometers at three different positions along the cluster path. The results showed that Si 6 H + x (n = 1, 7, 13) cations were always observed. Of these, the clusters with x = 13 were the most stable, having a structure that corresponded to a ring structure with bulk-like sp 3 bonding. The grown clusters were extracted as an ion beam from the ion trap through the inside of the quadrupole in the ion trap. The cluster ions extracted were mass-selected and were deflected by a quadrupole lens out of the path of the effusive flow from the cluster growth chamber. The cluster ion beam was slowed to a deposition energy of 1 ∼ 100 eV/atom and focused on the sample surface. It was confirmed that the characteristics of the cluster ion beam were controlled by the growth parameters in the ion trap.The deposition of clusters of a few to several hundreds of atoms on solid surfaces has been studied recently both because of the interest in structures and properties of materials with reduced size and because of the possibility of technological applications. Nanostructures are formed when clusters of a specified structure are arranged on solid surfaces. The thin film consisting of well-defined clusters is also expected to exhibit new types of material characteristics. It is especially desirable to investigate semiconductor clusters, since changes in material characteristics with size have been realized dramatically in semiconductors. Much effort has been expended in this direction. Most of the work, however, concerns metal clusters [1][2][3][4][5].The recent development of an ion trap for cluster growth has made it possible to obtain well-controlled growth of semiconductor clusters [6]. It has already been demonstrated that * Permanent address: Electrotechnical Laboratory, Tsukuba 305, Japan hydrogenated silicon clusters can be grown from silane gas in the ion trap [7].Si clusters are known to have entirely different structures from those due to bulk-like sp 3 bonding. This arises because of the presence of dangling bonds, which makes it inadequate to use Si clusters to investigate how the properties vary with size. The addition of hydrogen atoms possibly restores the sp 3 nature, allowing us to investigate the genuine dependence on the cluster size. The typical hydrogenated Si cluster, Si 6 H 13 , is the smallest network of Si atoms that fulfills the sp 3 bonding nature.We have developed an instrument for scanning tunneling microscopy (STM) observation of surfaces, onto which wellcontrolled clusters are deposited in ultrahigh vacuum (UHV). This makes it possible to deposit well-controlled Si clusters on Si surfaces, which are expected to exhibit novel characteristics as semiconductor materials. Prior to STM observation, in this paper we investigate the growth characteristics of the...

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Ein stabiles Derivat des globalen Minimums der Si₆H₆‐Potentialhyperfläche

et al. 2011

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Die Isomerisierung des dismutativen Isomers von Hexasilabenzol (R=2,4,6‐iPr3C6H2) resultiert im Si‐verbrückten Propellan, einem stabilen Vertreter des globalen Minimums auf der Si6H6‐Hyperfläche, das trotz seiner beachtlichen Masse ohne Zersetzung destilliert werden kann. Eine Halogenierung erfolgt an den Brückenkopfpositionen. Die beispiellosen 29Si‐NMR‐Verschiebungen des neuen Si6R6‐Isomers werden mit magnetisch induzierten Clusterströmen erklärt.

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Theoretical study of the structural evolution of small hydrogenated silicon clusters: Si6Hx

Cited by 53 publications

References 31 publications

Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics

Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics

Growth and transport of structure-controlled hydrogenated Si clusters for deposition on solid surfaces

Ein stabiles Derivat des globalen Minimums der Si₆H₆‐Potentialhyperfläche

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Theoretical study of the structural evolution of small hydrogenated silicon clusters: Si6Hx

Cited by 53 publications

References 31 publications

Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics

Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics

Growth and transport of structure-controlled hydrogenated Si clusters for deposition on solid surfaces

Ein stabiles Derivat des globalen Minimums der Si6H6‐Potentialhyperfläche

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Ein stabiles Derivat des globalen Minimums der Si₆H₆‐Potentialhyperfläche