Computational Spectroscopy of Supported Cluster nanocatalysts

机译：负载簇状纳米催化剂的计算光谱

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Spectroscopic properties of magnesia-supported, chemically active gold clusters are investigated using density functional theory (DFT). We discuss features in simulated STM images, generated through simple theory by Tersoff and Hamann, and theoretical optical spectra, calculated from the linear response formulation of time-dependent DFT.

机译：使用密度泛函理论（DFT）研究了氧化镁负载的化学活性金团簇的光谱性质。我们讨论了Tersoff和Hamann通过简单理论生成的模拟STM图像中的功能，以及根据时变DFT的线性响应公式计算出的理论光谱。

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《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|P.990-993|共4页
会议地点 Loutraki(GR)
作者
Hannu Haekkinen; Michael Walter;
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作者单位

Department of Physics Nanoscience Center University of Jyvaeskylae FIN-40014 Jyvaeskylae, Finland;

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会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
time-dependent density functional theory; optical absorption; gold; electronic structure; nanocatalysis; scanning tunneling microscopy;

机译：时变密度泛函理论;光吸收;金;电子结构;纳米催化;扫描隧道显微镜;

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机译：FeO_2 / MgO（1 0 0）支持的簇：低成本和低温CO纳米催化剂的计算理论
2. FeO_2/MgO(1 0 0) supported cluster: Computational pursual for a low-cost and low-temperature CO nanocatalyst [J] . A.Y. Zamora, J.U. Reveles, R. Mejia-Olvera, Chemical Physics Letters . 2014,第Null期

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3. Role of hydrogen absorption in supported Pd nanocatalysts during CO-PROX: Insights from operando X-ray absorption spectroscopy [J] . Zlotea Claudia, Oumellal Yassine, Provost Karine, Applied Catalysis, B. Environmental: An International Journal Devoted to Catalytic Science and Its Applications . 2018,第期

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4. Computational Spectroscopy of Supported Cluster nanocatalysts [C] . Hannu Haekkinen, Michael Walter Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A . 2005

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5. Magnesium Oxide-supported molecular monometallic and bimetallic clusters: Synthesis, complementary characterization by spectroscopy and high-resolution microscopy and catalytic properties. [D] . Kulkarni, Apoorva. 2010

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6. Physicochemical and Ion-Sensing Properties of Benzofurazan-AppendedCalix4arene in Solution and on Gold Nanoparticles: SpectroscopyMicroscopy and DFT Computations in Support of the Species of Recognition [O] . Bhawna Uttam, M. Althaf Hussain, Sunita Joshi, 2018

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7. Optical absorption by magnesia-supported gold clusters and nanocatalysts: effects from the support, cluster and adsorbants [O] . Walter, Michael, Häkkinen, Hannu 2005

机译：氧化镁负载金簇和光学吸收的光学吸收纳米催化剂：来自载体，簇和吸附剂的影响

Computational Spectroscopy of Supported Cluster nanocatalysts

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