Application of the extended Brenner potential to the Si(111)7×7:H system

Que, Jian-Zhong; Radny, Marian W.; Smith, P. V.

doi:10.1016/s0039-6028(99)00995-4

Cited by 8 publications

(5 citation statements)

References 19 publications

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“…Monitoring the total energy of the system is one way of determining how well energy is conserved in the simulations, which is an indication of potential stability. The total energy of the reacting systems remains relatively constant ( 0.1 eV) except for some high-energy collisions at 40 where the total energies change by up to about 0.4 eV for the system as a whole. Additionally, the total energy of the O 2 -CH 3 collision changes by as much as 0.2 eV when the collision produces CH 3 OO, which is metastable, at low impact energies, but changes by less than 0.05 eV at higher incident energies.…”

Section: Chemistry Of Gas-phase Collisionsmentioning

confidence: 99%

“…However, the overall amount of cluster-atom adhesion on the surface and the structure of the nucleated start of the thin film was not the same in the two methods [21]. Additional studies where the results of simulations using the Tersoff and Brenner REBO potentials were compared with the results of experiments or more rigorous theoretical approaches generally show that they provide good descriptions of a wide range of mechanical, chemical, and structural properties of materials [35][36][37][38][39][40][41][42].…”

Section: Introductionmentioning

confidence: 99%

“…The disadvantage of this potential form is that it is purely empirical and does not include electronic effects or treat electrons explicitly. The original REBO potential for hydrocarbons [1] has been extended to include F [43,44] and Si [39,40,45], while the second-generation version of the REBO potential for hydrocarbons [3] has been extended to include F [46] and long-range interactions for hydrocarbon systems [47,48]. In this work, we present an extension of the second-generation version of the REBO potential for hydrocarbons [3] to include oxygen.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A reactive empirical bond order (REBO) potential for hydrocarbon–oxygen interactions

Lee

Sinnott

2004

J. Phys.: Condens. Matter

102

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The expansion of the second-generation reactive empirical bond order (REBO) potential for hydrocarbons, as parametrized by Brenner and co-workers, to include oxygen is presented. This involves the explicit inclusion of C-O, H-O, and O-O interactions to the existing C-C, C-H, and H-H interactions in the REBO potential. The details of the expansion, including all parameters, are given. The new, expanded potential is then applied to the study of the structure and chemical stability of several molecules and polymer chains, and to modelling chemical reactions among a series of molecules, within classical molecular dynamics simulations.

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Section: Chemistry Of Gas-phase Collisionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

A reactive empirical bond order (REBO) potential for hydrocarbon–oxygen interactions

Lee

Sinnott

2004

J. Phys.: Condens. Matter

102

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“…Originally, the parameters have been determined for carbon and hydrogen only [7]. Later they have been extended to Silicon [14,49,50,51]. Bonds are defined dynamically via the f function.…”

Section: Potential Expressionmentioning

confidence: 99%

Interactive physically-based structural modeling of hydrocarbon systems

Bosson

Grudinin

Bouju

et al. 2012

Journal of Computational Physics

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Hydrocarbon systems have been intensively studied via numerical methods, including electronic structure computations, molecular dynamics and Monte Carlo simulations. Typically, these methods require an initial structural model (atomic positions and types, topology, etc.) that may be produced using scripts and/or modeling tools. For many systems, however, these building methods may be ineffective, as the user may have to specify the positions of numerous atoms while maintaining structural plausibility.In this paper, we present an interactive physically-based modeling tool to construct structural models of hydrocarbon systems. As the user edits the geometry of the system, atomic positions are also influenced by the Brenner potential, a well-known bond-order reactive potential. In order to be able to interactively edit systems containing numerous atoms, we introduce a new adaptive simulation algorithm, as well as a novel algorithm to incrementally update the forces and the total potential energy based on the list of updated is decoupled from the number of atoms in the system. We show that our approach may be used to effectively build realistic models of hydrocarbon structures that would be difficult or impossible to produce using other tools.

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“…Clearly, a first-principles calculation of the magic cluster structure on a Si͑111͒-͑7 ϫ 7͒ surface template will be useful in confirming the cluster structure. Considering the large of number of atoms and different possible types of bonding configurations, a theoretical approach similar to that taken by Que et al 45,46 may be necessary in order to solve this structure efficiently.…”

Section: B Structural Elucidation Of Si Magic Clustersmentioning

confidence: 99%

Self-assembly, dynamics, and structure of Si magic clusters

et al. 2009

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We demonstrate the preferential formation and self-assembly of monodisperse Si magic clusters ͑X 4 ͒ of size ϳ13.5Ϯ 0.5 Å on Si͑111͒-͑7 ϫ 7͒ surface using scanning tunneling microscope. The growth process is observed to occur via a stepwise assembly of planarized Si tetramers ͑X 1 ͒ formed from Si adatoms deposited at room temperature, leading to Si tetraclusters ͑X 2 ͒ ͑size ϳ4.6Ϯ 0.5 Å͒ and culminating in tetracluster dimer ͑X 3 ͒ and trimer ͑X 4 ͒ formations as the surface is being annealed progressively to 150°C. The respective cluster species density distribution at each annealing temperature also shows the preferential formation of X 1 → X 2 → X 3 → X 4 at higher temperatures, which we describe using surface reaction schemes; X 1 → X 2 , X 2 + X 2 → X 3 , and X 2 + X 3 → X 4 . We determine the activation and formation energies for respective cluster species and elucidate the formation energetics and dynamics of tetraclusters which function unequivocally as fundamental building blocks in the self-assembly of stable Si magic clusters. Finally, we resolve the structure of the Si magic cluster to comprise three tetraclusters or n = 12 Si atoms taking into consideration ͑i͒ cluster symmetry and alignment, ͑ii͒ close packing, and ͑iii͒ minimization of dangling bonds.

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Application of the extended Brenner potential to the Si(111)7×7:H system

Cited by 8 publications

References 19 publications

A reactive empirical bond order (REBO) potential for hydrocarbon–oxygen interactions

A reactive empirical bond order (REBO) potential for hydrocarbon–oxygen interactions

Interactive physically-based structural modeling of hydrocarbon systems

Self-assembly, dynamics, and structure of Si magic clusters

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