Dynamics and fragmentation mechanism of (C5H4CH3)Pt(CH3)3 on SiO2 surfaces
The interaction of trimethyl(methylcyclopentadienyl)platinum(IV) ((C5H4CH3)Pt(CH3)3) molecules on fully and partially hydroxylated SiO2 surfaces, as well as the dynamics of this interaction were investigated using density functional theory (DFT) and finite temperature DFT-based molecular dynamics si...
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| Format: | Article |
| Language: | English |
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Beilstein-Institut
2018-02-01
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| Series: | Beilstein Journal of Nanotechnology |
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| Online Access: | https://doi.org/10.3762/bjnano.9.66 |
| _version_ | 1818445876602863616 |
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| author | Kaliappan Muthukumar Harald O. Jeschke Roser Valentí |
| author_facet | Kaliappan Muthukumar Harald O. Jeschke Roser Valentí |
| author_sort | Kaliappan Muthukumar |
| collection | DOAJ |
| description | The interaction of trimethyl(methylcyclopentadienyl)platinum(IV) ((C5H4CH3)Pt(CH3)3) molecules on fully and partially hydroxylated SiO2 surfaces, as well as the dynamics of this interaction were investigated using density functional theory (DFT) and finite temperature DFT-based molecular dynamics simulations. Fully and partially hydroxylated surfaces represent substrates before and after electron beam treatment and this study examines the role of electron beam pretreatment on the substrates in the initial stages of precursor dissociation and formation of Pt deposits. Our simulations show that on fully hydroxylated surfaces or untreated surfaces, the precursor molecules remain inactivated while we observe fragmentation of (C5H4CH3)Pt(CH3)3 on partially hydroxylated surfaces. The behavior of precursor molecules on the partially hydroxylated surfaces has been found to depend on the initial orientation of the molecule and the distribution of surface active sites. Based on the observations from the simulations and available experiments, we discuss possible dissociation channels of the precursor. |
| first_indexed | 2024-12-14T19:38:48Z |
| format | Article |
| id | doaj.art-be00de5fbde644acb55c28281c708e7e |
| institution | Directory Open Access Journal |
| issn | 2190-4286 |
| language | English |
| last_indexed | 2024-12-14T19:38:48Z |
| publishDate | 2018-02-01 |
| publisher | Beilstein-Institut |
| record_format | Article |
| series | Beilstein Journal of Nanotechnology |
| spelling | doaj.art-be00de5fbde644acb55c28281c708e7e2022-12-21T22:49:45ZengBeilstein-InstitutBeilstein Journal of Nanotechnology2190-42862018-02-019171172010.3762/bjnano.9.662190-4286-9-66Dynamics and fragmentation mechanism of (C5H4CH3)Pt(CH3)3 on SiO2 surfacesKaliappan Muthukumar0Harald O. Jeschke1Roser Valentí2Institut für Theoretische Physik, Goethe-Universität, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, GermanyResearch Institute for Interdisciplinary Science, Okayama University, 3-1-1 Tsushima-naka, Kita-ku, Okayama 700-8530, JapanInstitut für Theoretische Physik, Goethe-Universität, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, GermanyThe interaction of trimethyl(methylcyclopentadienyl)platinum(IV) ((C5H4CH3)Pt(CH3)3) molecules on fully and partially hydroxylated SiO2 surfaces, as well as the dynamics of this interaction were investigated using density functional theory (DFT) and finite temperature DFT-based molecular dynamics simulations. Fully and partially hydroxylated surfaces represent substrates before and after electron beam treatment and this study examines the role of electron beam pretreatment on the substrates in the initial stages of precursor dissociation and formation of Pt deposits. Our simulations show that on fully hydroxylated surfaces or untreated surfaces, the precursor molecules remain inactivated while we observe fragmentation of (C5H4CH3)Pt(CH3)3 on partially hydroxylated surfaces. The behavior of precursor molecules on the partially hydroxylated surfaces has been found to depend on the initial orientation of the molecule and the distribution of surface active sites. Based on the observations from the simulations and available experiments, we discuss possible dissociation channels of the precursor.https://doi.org/10.3762/bjnano.9.66depositiondissociationelectron beam induced deposition (EBID)focused electron beam induced deposition (FEBID)precursortrimethyl(methylcyclopentadienyl)platinum(IV) ((CH3-C5H4)Pt(CH3)3) |
| spellingShingle | Kaliappan Muthukumar Harald O. Jeschke Roser Valentí Dynamics and fragmentation mechanism of (C5H4CH3)Pt(CH3)3 on SiO2 surfaces Beilstein Journal of Nanotechnology deposition dissociation electron beam induced deposition (EBID) focused electron beam induced deposition (FEBID) precursor trimethyl(methylcyclopentadienyl)platinum(IV) ((CH3-C5H4)Pt(CH3)3) |
| title | Dynamics and fragmentation mechanism of (C5H4CH3)Pt(CH3)3 on SiO2 surfaces |
| title_full | Dynamics and fragmentation mechanism of (C5H4CH3)Pt(CH3)3 on SiO2 surfaces |
| title_fullStr | Dynamics and fragmentation mechanism of (C5H4CH3)Pt(CH3)3 on SiO2 surfaces |
| title_full_unstemmed | Dynamics and fragmentation mechanism of (C5H4CH3)Pt(CH3)3 on SiO2 surfaces |
| title_short | Dynamics and fragmentation mechanism of (C5H4CH3)Pt(CH3)3 on SiO2 surfaces |
| title_sort | dynamics and fragmentation mechanism of c5h4ch3 pt ch3 3 on sio2 surfaces |
| topic | deposition dissociation electron beam induced deposition (EBID) focused electron beam induced deposition (FEBID) precursor trimethyl(methylcyclopentadienyl)platinum(IV) ((CH3-C5H4)Pt(CH3)3) |
| url | https://doi.org/10.3762/bjnano.9.66 |
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