Journal ArticleDOI
Structures of medium-sized silicon clusters
Kai-Ming Ho,Alexandre A. Shvartsburg,Bicai Pan,Zhong-Yi Lu,Cai-Zhuang Wang,Jacob G. Wacker,James L. Fye,Martin F. Jarrold +7 more
TLDR
In this article, the authors report geometries calculated for medium-sized silicon clusters using an unbiased global search with a genetic algorithm, which are in excellent agreement with the values that they measure experimentally.Abstract:
Silicon is the most important semiconducting material in the microelectronics industry. If current miniaturization trends continue, minimum device features will soon approach the size of atomic clusters. In this size regime, the structure and properties of materials often differ dramatically from those of the bulk. An enormous effort has been devoted to determining the structures of free silicon clusters1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22. Although progress has been made for Sin with n < 8, theoretical predictions for larger clusters are contradictory2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22 and none enjoy any compelling experimental support. Here we report geometries calculated for medium-sized silicon clusters using an unbiased global search with a genetic algorithm. Ion mobilities23 determined for these geometries by trajectory calculations are in excellent agreement with the values that we measure experimentally. The cluster geometries that we obtain do not correspond to fragments of the bulk. For n = 12–18 they are built on a structural motif consisting of a stack of Si9 tricapped trigonal prisms. For n ⩾ 19, our calculations predict that near-spherical cage structures become the most stable. The transition to these more spherical geometries occurs in the measured mobilities for slightly larger clusters than in the calculations, possibly because of entropic effects.read more
Citations
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Journal ArticleDOI
Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
TL;DR: In this paper, a review of the experimental methods for the production of free nanoclusters is presented, along with theoretical and simulation issues, always discussed in close connection with the experimental results.
Journal ArticleDOI
Synthesis and chemistry of elemental 2D materials
Andrew J. Mannix,Andrew J. Mannix,Brian Kiraly,Brian Kiraly,Mark C. Hersam,Nathan P. Guisinger +5 more
TL;DR: A review of recent progress and current challenges in the synthesis and stabilization of elemental 2D materials can be found in this article, with a focus on topical species with peculiar properties and properties.
Journal ArticleDOI
Hydrocarbon analogues of boron clusters--planarity, aromaticity and antiaromaticity.
Hua-Jin Zhai,Hua-Jin Zhai,Boggavarapu Kiran,Boggavarapu Kiran,Jun Li,Lai-Sheng Wang,Lai-Sheng Wang +6 more
TL;DR: Experimental and theoretical evidence is reported that small boron clusters prefer planar structures and exhibit aromaticity and antiaromaticity according to the Hückel rules, akin to planar hydrocarbons.
Book ChapterDOI
A Gentle Introduction to Memetic Algorithms
Pablo Moscato,Carlos Cotta +1 more
TL;DR: The generic denomination of ‘Memetic Algorithms’ (MAs) is used to encompass a broad class of metaheuristics (i.e. general purpose methods aimed to guide an underlying heuristic) and proved to be of practical success in a variety of problem domains and in particular for the approximate solution of NP Optimization problems.
Journal ArticleDOI
Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials
Puru Jena,Qiang Sun +1 more
TL;DR: This Review describes how different electron-counting rules can lead to the design of stable clusters, mimicking the chemistry of atoms, and highlights the potential of these "superatoms" as building blocks of cluster-assembled materials.
References
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Journal ArticleDOI
Molecular Geometry Optimization with a Genetic Algorithm
D. M. Deaven,Kai-Ming Ho +1 more
TL;DR: This work presents a method for reliably determining the lowest energy structure of an atomic cluster in an arbitrary model potential, based on a genetic algorithm that operates on a population of candidate structures to produce new candidates with lower energies.
Journal ArticleDOI
Structural Information from Ion Mobility Measurements: Effects of the Long-Range Potential
Michael F. Mesleh,Joanna M. Hunter,Alexandre A. Shvartsburg,and G. C. Schatz,Martin F. Jarrold +4 more
TL;DR: In this article, the authors compared mobilities calculated using the hard sphere projection approximation for a range of fullerenes (C20−C240) to those determined from trajectory calculations with a more realistic He−fullerene potential.
Journal ArticleDOI
Carbon cluster cations with up to 84 atoms: structures, formation mechanism, and reactivity
TL;DR: In this paper, a Monte Carlo technique was used to obtain accurate theoretical mobilities for carbon cluster cations, which indicated that linear structures exist up to C[sub 10[sup +]].
Journal ArticleDOI
Bonding and stabilities of small silicon clusters: A theoretical study of Si7–Si10
TL;DR: In this article, the Hartree-Fock (HF) level of theory with the polarized 6−31G* basis set was used to study the structures and energies of intermediate-sized silicon clusters.
Journal ArticleDOI
Raman spectra of size-selected silicon clusters and comparison with calculated structures
E. C. Honea,Atsushi Ogura,Cherry A. Murray,Krishnan Raghavachari,W. O. Sprenger,Martin F. Jarrold,W. L. Brown +6 more
TL;DR: In this paper, the structural properties of Si4, Si6 and Si7 clusters were investigated using surface plasmon-polariton enhanced Raman spectroscopy, and it was shown that Si4 is a planar rhombus, and Si6 is a distorted octahedron, while Si7 is a pentagonal bipyramid.