Muthukumar Kaliappan, Jeschke Harald O, Valentí Roser
Institut für Theoretische Physik, Goethe-Universität, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, Germany.
Research Institute for Interdisciplinary Science, Okayama University, 3-1-1 Tsushima-naka, Kita-ku, Okayama 700-8530, Japan.
Beilstein J Nanotechnol. 2018 Feb 23;9:711-720. doi: 10.3762/bjnano.9.66. eCollection 2018.
The interaction of trimethyl(methylcyclopentadienyl)platinum(IV) ((CHCH)Pt(CH)) molecules on fully and partially hydroxylated SiO 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 (CHCH)Pt(CH) 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.
利用密度泛函理论（DFT）和基于有限温度DFT的分子动力学模拟，研究了三甲基（甲基环戊二烯基）铂（IV）（(CHCH)Pt(CH)）分子在完全羟基化和部分羟基化的SiO表面上的相互作用及其相互作用动力学。完全羟基化和部分羟基化的表面分别代表电子束处理前后的基底，本研究考察了电子束预处理对基底在前体解离和铂沉积物形成初始阶段的作用。我们的模拟表明，在完全羟基化表面或未处理表面上，前体分子保持失活状态，而在部分羟基化表面上我们观察到(CHCH)Pt(CH)发生碎片化。已发现前体分子在部分羟基化表面上的行为取决于分子的初始取向和表面活性位点的分布。基于模拟观察结果和现有实验，我们讨论了前体可能的解离通道。
