Twenty Six Stable Structures for Cluster Si10: A Full-Potential Linear-Muffin-Tin-Orbital Molecular-Dynamics Study

Li, Baoxing; Cao, Peng; Jiang, Ming

doi:10.1002/1521-3951(200004)218:2<399::aid-pssb399>3.0.co;2-r

Cited by 26 publications

(19 citation statements)

References 30 publications

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“…22,24 A series of systematic theoretical studies of small silicon clusters using all-electron molecular-orbital methods have been carried out by Raghavachari, Rohlfing, and their coworkers. 21,[25][26][27][28][29][30] Quantum Monte Carlo simulation, 31 density-functional plane-wave pseudopotential methods, 22,[32][33][34][39][40][41][42] and other quantum mechanical means [35][36][37][38][43][44][45][46] have also been employed by many groups to investigate various properties of silicon clusters and search for their global-minimum structures. Raghavachari and Logovinsky 25 were apparently the first to use all-electron molecular-orbital methods to calculate energies of small silicon clusters (Si 2 -Si 6 ) and identify their lowest-energy geometries.…”

Section: Introductionmentioning

confidence: 99%

Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7–Si11

Zhu¹,

Zeng²

2003

The Journal of Chemical Physics

156

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Ab initio all-electron molecular-orbital calculations have been carried out to study the structure and relative stability of small silicon clusters (Si n , nϭ7-11). A number of low-energy geometric isomers are optimized at the second-order Møller-Plesset ͑MP2͒ MP2/6-31G(d) level. Harmonic vibrational analysis has been performed to assure that the optimized geometries are stable. The total energies of stable isomers are computed at the coupled-cluster single and double substitutions ͑including triple excitations͒ ͓CCSD͑T͔͒ CCSD(T)/6-31G(d) level. The calculated binding energies per atom at both the MP2/6-31G(d) and CCSD(T)/6-31G(d) levels agree with the experiments. For Si 7 , Si 8 , and Si 10 , the lowest-energy structures are the same as those predicted previously from the all-electron optimization at the Hartree-Fock ͑HF͒ HF/6-31G(d) level ͓Raghavachari and Rohlfing, J. Chem. Phys. 89, 2219 ͑1988͔͒. For Si 9 , the lowest-energy isomer is same as that predicted based on density-functional plane-wave pseudopotential method ͓Vasiliev, Ogut, and Chelikowsky, Phys. Rev. Lett. 78, 4805 ͑1997͔͒. Particular attention has been given to Si 11 because several low-energy geometric isomers were found nearly isoenergetic. On the basis of MP2/6-311G(2d)//CCSD(T)/6-311G(2d) calculation, we identified that the C 2v isomer, a tricapped trigonal prism with two additional caps on side trigonal faces, is most likely the global-minimum structure. However, another competitive geometric isomer for the global minimum is also found on basis of the MP2/6-311G(2d)//CCSD(T)/6-311G(2d) calculation. Additionally, calculations of the binding energy and the cluster polarizability offer more insights into relatively strong stability of two magic-number clusters Si 6 and Si 10 .

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Section: Introductionmentioning

confidence: 99%

Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7–Si11

Zhu¹,

Zeng²

2003

The Journal of Chemical Physics

156

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“…Therefore, we think it is necessary to investigate all kinds of possible structures for Ge 10 . In our previous paper [44], we have performed calculations on the structures of Si 10 cluster using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO MD). In this paper, we will investigate the structures of Ge 10 by the same method.…”

Section: Introductionmentioning

confidence: 73%

“…The twenty three structures of Ge 10 tures of Si 10 (for Si 10 , they are cited from Ref. [44]) are shown in Fig. 1, and their point groups, bond lengths and binding energies in Tables 1 to 5.…”

Section: Resultsmentioning

confidence: 99%

“…Also this method uses a completely general form for the potential and density in which space is divided into non-overlapping muffin-tin spheres and the remaining interstitial region (in which the potential is expressed as a linear combination of Hankel functions), instead of the atomic sphere approximation (ASA). The details of how the molecular dynamics simulation can be performed are described in our previous paper [44]. We have investigated the structures and chemical properties of the clusters Si n and Ge n using this method [51 to 58].…”

Section: Methodsmentioning

confidence: 99%

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Stable Structures for Ge10 Cluster and Comparative Study with Si10 Cluster

Cao

2000

phys. stat. sol. (b)

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“…Isomers Si 14 For Si 14 clusters, a number of low-lying isomers have been cited in the literature [16,17,37,39,[47][48][49][50]. Isomer 14A (C s ) has two stacked rhombi with distortion and one five-fold ring capped with an atom.…”

Section: Structural and Optical Properties For Siliconmentioning

confidence: 99%

<i>Ab Initio</i> Molecular Orbital Calculation for Optical and Electronic Properties Evaluation of Small and Medium Size Silicon Nano-Clusters Found in Silicon Rich Oxide Films

Torres¹,

Gracia²,

López³

et al. 2013

JMP

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In systems in atomic and nano scales such as clusters or agglomerates constituted of particles from a few to less than one hundred of atoms, quantum confinement effects are very important. Their optical and electronic properties are often dependent on the size of the systems and the way in which the atoms in these clusters are bonded. Generally, these nano-structures display optical and electronic properties significantly different of those found in corresponding bulk materials. Silicon agglomerates found in Silicon Rich Oxide (SRO) films have optical properties, which have reported as depended directly on nano-crystal size. Furthermore, the room temperature photoluminescence (PL) of Silicon Rich Oxides (SRO) has repeatedly generated a huge interest due to their possible applications in optoelectronic devices. However, a plausible emission mechanism has not yet widespread acceptance of the scientific community. In this research, we employed the Density Functional Theory with a functional B3LYP and a basis set 6 -31G* to calculate the optical and electronic properties of small (six to ten silicon atoms) and medium size clusters of silicon (constituted of eleven to fourteen silicon atoms). With the theoretical calculation of the structural and optical properties of silicon clusters, it is possible to evaluate the contribution of silicon agglomerates in the luminescent emission mechanism experimentally found in thin SRO films.

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Twenty Six Stable Structures for Cluster Si10: A Full-Potential Linear-Muffin-Tin-Orbital Molecular-Dynamics Study

Cited by 26 publications

References 30 publications

Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7–Si11

Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7–Si11

Stable Structures for Ge10 Cluster and Comparative Study with Si10 Cluster

<i>Ab Initio</i> Molecular Orbital Calculation for Optical and Electronic Properties Evaluation of Small and Medium Size Silicon Nano-Clusters Found in Silicon Rich Oxide Films

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Twenty Six Stable Structures for Cluster Si10: A Full-Potential Linear-Muffin-Tin-Orbital Molecular-Dynamics Study

Cited by 26 publications

References 30 publications

Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7–Si11

Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7–Si11

Stable Structures for Ge10 Cluster and Comparative Study with Si10 Cluster

&lt;i&gt;Ab Initio&lt;/i&gt; Molecular Orbital Calculation for Optical and Electronic Properties Evaluation of Small and Medium Size Silicon Nano-Clusters Found in Silicon Rich Oxide Films

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<i>Ab Initio</i> Molecular Orbital Calculation for Optical and Electronic Properties Evaluation of Small and Medium Size Silicon Nano-Clusters Found in Silicon Rich Oxide Films