کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5373460 1504218 2015 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Charge transfer dynamics from adsorbates to surfaces with single active electron and configuration interaction based approaches
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Charge transfer dynamics from adsorbates to surfaces with single active electron and configuration interaction based approaches
چکیده انگلیسی


- We model electron dynamics across cyano alkanethiolates attached to gold cluster.
- We present electron transfer time scales from TD-DFT and TD-CI based simulations.
- Both DFT and CI methods qualitatively predict the trend in time scales.
- TD-CI predicts the experimental relative time scale very accurately.

We employ wavepacket simulations based on many-body time-dependent configuration interaction (TD-CI), and single active electron theories, to predict the ultrafast molecule/metal electron transfer time scales, in cyano alkanethiolates bonded to model gold clusters. The initial states represent two excited states where a valence electron is promoted to one of the two virtual π∗ molecular orbitals localized on the cyanide fragment. The ratio of the two time scales indicate the efficiency of one charge transfer channel over the other. In both our one-and many-electron simulations, this ratio agree qualitatively with each other as well as with the previously reported experimental time scales (Blobner et al., 2012), measured for a macroscopic metal surface. We study the effect of cluster size and the description of electron correlation on the charge transfer process.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 446, 13 January 2015, Pages 24-29
نویسندگان
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