Importance of multicenter bonding in the structure of Si3C3

Mühlhäuser, Max; Froudakis, Georgios; Zdetsis, Aristides D.; Peyerimhoff, Sigrid D.

doi:10.1016/0009-2614(93)89214-3

Cited by 35 publications

(15 citation statements)

References 16 publications

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“…Both, Si(2) and Si(3) are located below the C(l)C(4)C(S) plane. The bond lengths Si(6)C(4) and Si(6)C(5) are equal (2.21 A) while the third Sf(6)C (1) bond is somewhat shorter (2.02 A); in an earlier paper [32] this sbortening has been traced to a higher charge in the Si(6)C(l) bonding region. The bonds connecting Si(6) to the silicons Si(2) and Si(3) are 2.58 A; this value is perfectly in line with the bond lengths (2.3-2.5 A) predicted by Raghavachari [10] for several eiemental silicon clusters.…”

Section: Equilibrium Structures and Bonding Propertiesmentioning

confidence: 94%

Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features

Mühlhäuser

Froudakis

Zdetsis

et al. 1994

Z Phys D - Atoms, Molecules and Clusters

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Abstract. Various structural possibilities for Si 3 C 3 clusters are investigated by ab initio calculations employing basis sets of double-and triple-zeta quality augmented by d polarization functions. Correlation effects are included by a second-order Moeller Piesset perturbation treatment. For the two lowest-lying structures higher-order correlation corrections and multi-reference effects are also included. Bonding features are investigated by two different types of population analyses to obtain insight into the nature of chemical bonding. A total of 17 stationary points were investigated, 14 of which correspond to local minima and three being transition states. The energetically lowest-lying structures are: A "pyramidlike" structure with various multicenter bonds, followed by a es symmetric isomer closely related to the ground state Si 6 structure. Planar structures, favoured in small carbon clusters, lie higher in energy and are transition states. The lowest-lying triplet system is found to be the linear nonsymmetric Si -C-C-C-Si -Si structure, which is calculated to lie about 38 kcalfmole above the singlet ground state. A building-up principle based on bonding criteria is suggested for the occurence of the various structural possibilities.

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Section: Equilibrium Structures and Bonding Propertiesmentioning

confidence: 94%

Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features

Mühlhäuser

Froudakis

Zdetsis

et al. 1994

Z Phys D - Atoms, Molecules and Clusters

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“…The energetic ordering of the two HOMOs is reversed in Si 4 C 2 H 2 in relation to C 2 B 4 H 6 as in the case of Si 6 2− and B 6 H 6 2− ͑see Ref. 1,3,4 The same characteristics are also true for Si 4 C 2 H 2 . Other than this, the orbitals ͑shown for isovalue= 0.02 in Fig.…”

Section: Electronic Properties: Comparison Of Si 4 C 2 H 2 and C 2mentioning

confidence: 63%

“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14] Their investigation allow, among others, further understanding of the differences between carbon and silicon elemental clusters and the bonds they form. [1][2][3][4][5][6][7][8][9][10][11][12][13][14] Their investigation allow, among others, further understanding of the differences between carbon and silicon elemental clusters and the bonds they form.…”

Section: Introductionmentioning

confidence: 99%

A new class of silicon-carbon clusters: A full study of the hydrogenated SinC2H2, n=3,4,5, clusters in comparison with their isoelectronic carboranes C2BnHn+2

Zdetsis

2008

The Journal of Chemical Physics

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The structural and electronic characteristics of the Si(n)C(2)H(2), n=3,4,5, clusters are studied by ab initio calculations based on coupled cluster and density functional theory using the hybrid B3LYP functional. It is demonstrated that all three clusters are structurally and electronically homologous to the corresponding isoelectronic organometallic carboranes C(2)B(n)H(n+2). This homology, which is in full agreement with the analogy of Si(6) (2-) and B(6)H(6) (2-) demonstrated recently by the author [J. Chem. Phys. 127, 014314 (2007)], includes not only the ground states but also the lower-lying isomers as well. These lowest lying isomers can be obtained by ortho, para, and meta substitutions from the corresponding Si(n) (2-), n=3,4,5, dianions. The energetic ordering of the low-lying isomers is in full agreement with the known valence and topological charge stability rules developed for carboranes. The hydrogenated clusters are much more stable than their nonhydrogenated counterparts. It is suggested that Si(3)C(2)H(2), Si(4)C(2)H(2), and Si(5)C(2)H(2), which can be probably found in interstellar space, are special examples of a general class of silicon-carbon clusters of the form Si(n)C(2)H(2), with analogous properties and similarities to the corresponding carboranes C(2)B(n)H(n+2). It is furthermore illustrated that the lowest energy structures of the Si(n)C(2) clusters can be obtained through a systematic and straightforward procedure from the Si(n)C(2)H(2) clusters. The present results could hopefully make possible the exploitation of the rich borane and carborane chemistry for the design and development of novel silicon and silicon-carbon composite nanomaterials.

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“…All the calculations are performed utilizing the GAUSSIAN 98 package. 18 nary GeSiC n (nϭ5, 6,7,8) are linear chains with Si and Ge as ending atoms, except GeSiC 6 , which favors a Ge-bridged structure with a severe distortion to the C 6 ring as shown in Fig. 1.…”

mentioning

confidence: 97%

“…In contrast, much less attention has been paid to binary A m B n and ternary A l B m C n clusters ͑A,B,CvC,Si,Ge͒, though corresponding bulk systems are important ceramics and semiconductor materials in application. [1][2][3][4][5][6][7][8][9][10] Ab initio calculations started to appear on small Si m C n like Si 2 C, Si 4 C, Si 2 C 4 , Si 2 C 2 , Si 3 C 3 , Si 3 C 2 , GeSi, Si 2 Ge 2 , and Si 2 Ge 4 in the past 10 years. 1,4 -10 Our group performed a systematic investigation on Ge m Si n (m ϩnр10) 2 and Ge l Si m C n (lϩmϩnр6) 11 using the density functional theory ͑DFT͒ and configuration interaction with all singles and doubles substitutions ͓CISD͑full͔͒ over the past 2 years.…”

mentioning

confidence: 99%

Structures and aromaticities of carbon-rich semiconductor microclusters GelSimCn: An ab initio study

et al. 2003

The Journal of Chemical Physics

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Importance of multicenter bonding in the structure of Si3C3

Cited by 35 publications

References 16 publications

Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features

Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features

A new class of silicon-carbon clusters: A full study of the hydrogenated SinC2H2, n=3,4,5, clusters in comparison with their isoelectronic carboranes C2BnHn+2

Structures and aromaticities of carbon-rich semiconductor microclusters GelSimCn: An ab initio study

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