Prospects for a synthetic route towards well-defined stoichiometric silica nanoclusters: From siloxane to silica

Martijn A. Zwijnenburg; Stefan T. Bromley; Edwin Flikkema; Thomas Maschmeyer

doi:10.1016/j.cplett.2003.12.106

Prospects for a synthetic route towards well-defined stoichiometric silica nanoclusters: From siloxane to silica

Martijn A. Zwijnenburg, Stefan T. Bromley^*, Edwin Flikkema, Thomas Maschmeyer

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Based upon computational considerations, a novel synthetic route towards well-defined stoichiometric silica nanoclusters is proposed. Density-functional calculations demonstrate the viability of a route based upon siloxane cage thermolysis, while, molecular dynamics calculations were performed to test the stability of the cages formed. We predict for small siloxane cages defect-rich structures to be the main product, while, for larger siloxane cages fully coordinated silica nanoclusters iso-structural to their precursor to be formed. Overall, thermolysis of siloxane cages is expected to present a viable route towards specific types of metastable yet, well-defined silica nanoclusters, not obtainable by less targeted cluster generation methods.

Iaith wreiddiol	Saesneg
Tudalennau (o-i)	389-393
Nifer y tudalennau	5
Cyfnodolyn	Chemical Physics Letters
Cyfrol	385
Rhif cyhoeddi	5-6
Dynodwyr Gwrthrych Digidol (DOIs)	https://doi.org/10.1016/j.cplett.2003.12.106
Statws	Cyhoeddwyd - 16 Chwef 2004
Cyhoeddwyd yn allanol	Ie

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10.1016/j.cplett.2003.12.106

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title = "Prospects for a synthetic route towards well-defined stoichiometric silica nanoclusters: From siloxane to silica",

abstract = "Based upon computational considerations, a novel synthetic route towards well-defined stoichiometric silica nanoclusters is proposed. Density-functional calculations demonstrate the viability of a route based upon siloxane cage thermolysis, while, molecular dynamics calculations were performed to test the stability of the cages formed. We predict for small siloxane cages defect-rich structures to be the main product, while, for larger siloxane cages fully coordinated silica nanoclusters iso-structural to their precursor to be formed. Overall, thermolysis of siloxane cages is expected to present a viable route towards specific types of metastable yet, well-defined silica nanoclusters, not obtainable by less targeted cluster generation methods.",

author = "Zwijnenburg, {Martijn A.} and Bromley, {Stefan T.} and Edwin Flikkema and Thomas Maschmeyer",

year = "2004",

month = feb,

day = "16",

doi = "10.1016/j.cplett.2003.12.106",

language = "English",

volume = "385",

pages = "389--393",

journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Prospects for a synthetic route towards well-defined stoichiometric silica nanoclusters

T2 - From siloxane to silica

AU - Zwijnenburg, Martijn A.

AU - Bromley, Stefan T.

AU - Flikkema, Edwin

AU - Maschmeyer, Thomas

PY - 2004/2/16

Y1 - 2004/2/16

N2 - Based upon computational considerations, a novel synthetic route towards well-defined stoichiometric silica nanoclusters is proposed. Density-functional calculations demonstrate the viability of a route based upon siloxane cage thermolysis, while, molecular dynamics calculations were performed to test the stability of the cages formed. We predict for small siloxane cages defect-rich structures to be the main product, while, for larger siloxane cages fully coordinated silica nanoclusters iso-structural to their precursor to be formed. Overall, thermolysis of siloxane cages is expected to present a viable route towards specific types of metastable yet, well-defined silica nanoclusters, not obtainable by less targeted cluster generation methods.

AB - Based upon computational considerations, a novel synthetic route towards well-defined stoichiometric silica nanoclusters is proposed. Density-functional calculations demonstrate the viability of a route based upon siloxane cage thermolysis, while, molecular dynamics calculations were performed to test the stability of the cages formed. We predict for small siloxane cages defect-rich structures to be the main product, while, for larger siloxane cages fully coordinated silica nanoclusters iso-structural to their precursor to be formed. Overall, thermolysis of siloxane cages is expected to present a viable route towards specific types of metastable yet, well-defined silica nanoclusters, not obtainable by less targeted cluster generation methods.

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DO - 10.1016/j.cplett.2003.12.106

M3 - Article

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SN - 0009-2614

VL - 385

SP - 389

EP - 393

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Prospects for a synthetic route towards well-defined stoichiometric silica nanoclusters: From siloxane to silica

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