Structure and bonding in mixed silicon–carbon clusters and their anions

Hunsicker, Stefan; Jones, R.

doi:10.1063/1.472350

Cited by 85 publications

(60 citation statements)

References 68 publications

(74 reference statements)

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“…It was fully optimized at the MP2/TZ2P level. This pyramidal equilibrium structure is in full agreement with the more recent density functional based study of Hunsicker and Jones [4].…”

Section: Computational Techniquessupporting

confidence: 88%

“…Furthermore, McCarthy et al [22] began the study of small Si x C y clusters for astrophysical reasons. While ground state properties like equilibrium structures, bonding features, and the relative stabilities of competing structures of small Si x C y clusters with x þ y ¼ 6 are theoretically well examined [1][2][3][4][14][15][16][17]20], much less is known about excited states of these clusters although experimental identification could also come from UV/VIS spectroscopy. Therefore, with the present study, we want to extend our earlier work of Si 3 C 3 , because until now only little has been known about its excited states and its UV spectrum remains yet to be observed.…”

Section: Introductionmentioning

confidence: 99%

“…From 1991, when we first studied the pyramidal Si 3 C 3 cluster [1], until now several theoretical investigations [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] have been performed on various small silicon-carbon clusters. An excellent overview of the structure and bonding in mixed silicon carbon clusters up to eight atoms is given by Hunsicker and Jones [4]. In addition, Rittby, Graham, and Presilla-Marquez performed combined experimental [18][19][20] and theoretical [10,11] studies.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

An MRD-CI study of the electronic spectrum of Si3C3

Mühlhäuser

Froudakis

Zdetsis

2004

Journal of Molecular Spectroscopy

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“…It was fully optimized at the MP2/TZ2P level. This pyramidal equilibrium structure is in full agreement with the more recent density functional based study of Hunsicker and Jones [4].…”

Section: Computational Techniquessupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

An MRD-CI study of the electronic spectrum of Si3C3

Mühlhäuser

Froudakis

Zdetsis

2004

Journal of Molecular Spectroscopy

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“…48 Computational modeling has also been performed by several groups in order to describe small ground-state Si n C m clusters, [49][50][51][52][53][54][55][56][57][58][59][60][61][62][63][64][65][66][67] heterofullerenes, [68][69][70][71] cage structures, 72 silafullerenes, 73 and graphene-silicene bilayers.…”

Section: 7mentioning

confidence: 99%

Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Byrd

Lutz

Jin

et al. 2016

The Journal of Chemical Physics

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Predictive coupled-cluster isomer orderings for some Si n C m (m, n ≤ 12) clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks.Jason N. Byrd, 1, 2, a) Jesse J. The accurate determination of the preferred Si 12 C 12 isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly efficient exciton materials for opto-electronic devices. In order to definitively identify preferred isomeric structures for silicon carbon nano-clusters, highly accurate geometries, energies and harmonic zero point energies have been computed using coupled-cluster theory with systematic extrapolation to the complete basis limit for set of silicon carbon clusters ranging in size from SiC 3 to Si 12 C 12 . It is found that post-MBPT(2) correlation energy plays a significant role in obtaining converged relative isomer energies, suggesting that predictions using low rung density functional methods will not have adequate accuracy. Utilizing the best composite coupled-cluster energy that is still computationally feasible, entailing a 3-4 SCF and CCSD extrapolation with triple-ζ (T) correlation, the closo Si 12 C 12 isomer is identified to be the preferred isomer in support of previous calculations [J. Chem. Phys. 2015, 142, 034303]. Additionally we have investigated more pragmatic approaches to obtaining accurate silicon carbide isomer energies, including the use of frozen natural orbital coupled-cluster theory and several rungs of standard and double-hybrid density functional theory. Frozen natural orbitals as a way to compute post MBPT(2) correlation energy is found to be an excellent balance between efficiency and accuracy.

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“…A transition from prolate to compact will lead to a decrease of the electron delocalization, ultimately, a decrease of the (hyper)polarizability [22,24]. Experimental and theoretical studies have provided sufficient information on the geometry [32,33,[54][55][56][57][58][59] for Si m C n (n + m < 8) clusters. The structure of the SiC cluster is a result of the competition for bonding that occurs between the C and Si atoms.…”

Section: Shape-dependencementioning

confidence: 99%

Comprehensive understanding of size‐, shape‐, and composition‐dependent polarizabilities of Si_mC_n (m, n = 1–4) clusters

Lan

Kang

Niu

2012

Int J of Quantum Chemistry

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We performed a comprehensive study of the size-, shape-, and composition-dependent polarizabilities of Si m C n (m, n = 1-4) clusters on the basis of the density-functional-based coupled perturbed Hartree-Fock calculations. We found better correlations between the polarizabilities and both the binding energies (E b ) and change in charge distribution (∆q) than the energy gaps (E g ). The α values exhibit overall decreasing and increasing trends with increases in the E b and ∆q values, respectively. For isomers with the same E b values and different polarizabilities, ∆q can well explain the difference in polarizabilities. The π-electron delocalization effect is the best factor for understanding the shape-dependence. For a given m/n value, the linear clusters have an obviously larger polarizability than both the prolate and compact clusters, irrespective of the cluster size. We fit a quantitative expression [α = A -(A -B) × exp(-k(m/n))] to describe the composition-dependent polarizabilities.Keywords: Binding energy, energy gap, charge distribution, polarizability, silicon carbide cluster IntroductionIn the last 20 years, the (hyper)polarizabilities of small semiconductor clusters such as gallium arsenide (GaAs), silicon (Si), silicon carbide (SiC), and aluminum phosphide (AlP) clusters have attracted much attention . Experimental studies have shown that the static polarizabilities of Si m (m = 9-50) and Ga m As n (m + n = 5-30) clusters fluctuate around their corresponding bulk values [12]. These experimental results have motivated many theoretical studies of the polarizabilities of Si and GaAs clusters [1, 2, 4, 6 -9, 16, 26, 27]. Theoretical studies have shown that the size of the polarizability directly or indirectly depends on various factors such as the cluster size, cluster shape, cluster composition, energy gap, binding energy, ionization potential, and so on. The size-dependence of the polarizabilities has been well known for Si and GaAs clusters. For small Si m (m < 10) and Ga n As m (n + m < 8) clusters, the theoretical polarizabilities are higher than the bulk value and decrease with an increase in cluster size [1,2,9,12,16], as indicated by the number of atoms in a cluster. For mediate-size Si m (m = 9-50) and

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Structure and bonding in mixed silicon–carbon clusters and their anions

Cited by 85 publications

References 68 publications

An MRD-CI study of the electronic spectrum of Si3C3

An MRD-CI study of the electronic spectrum of Si3C3

Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Comprehensive understanding of size‐, shape‐, and composition‐dependent polarizabilities of Si_mC_n (m, n = 1–4) clusters

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Structure and bonding in mixed silicon–carbon clusters and their anions

Cited by 85 publications

References 68 publications

An MRD-CI study of the electronic spectrum of Si3C3

An MRD-CI study of the electronic spectrum of Si3C3

Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Comprehensive understanding of size‐, shape‐, and composition‐dependent polarizabilities of SimCn (m, n = 1–4) clusters

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Comprehensive understanding of size‐, shape‐, and composition‐dependent polarizabilities of Si_mC_n (m, n = 1–4) clusters