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Calculations of Electronic Structure...

Ananthaneni, Sahithi.

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Calculations of Electronic Structure properties of Advanced Next-gen materials for applications in Nanoelectronics and Nanocatalysis.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Calculations of Electronic Structure properties of Advanced Next-gen materials for applications in Nanoelectronics and Nanocatalysis./
作者:	Ananthaneni, Sahithi.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2016,
面頁冊數:	58 p.
附註:	Source: Masters Abstracts International, Volume: 56-02.
Contained By:	Masters Abstracts International56-02(E).
標題:	Nanoscience. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10192309
ISBN:	9781369336825

Calculations of Electronic Structure properties of Advanced Next-gen materials for applications in Nanoelectronics and Nanocatalysis.
Ananthaneni, Sahithi.

Calculations of Electronic Structure properties of Advanced Next-gen materials for applications in Nanoelectronics and Nanocatalysis. - Ann Arbor : ProQuest Dissertations & Theses, 2016 - 58 p.

Source: Masters Abstracts International, Volume: 56-02.

Thesis (M.S.Ch.E.)--Villanova University, 2016.

Research on nanomaterials in various fields such as industrial chemicals, biomedical technology, and electronic applications are providing a platform to answer key challenges in terms of energy storage or conversion. In the work described here, we worked on two different projects focusing on both nanoelectronics and nanocatalysis.

ISBN: 9781369336825Subjects--Topical Terms:

587832
Nanoscience.

Calculations of Electronic Structure properties of Advanced Next-gen materials for applications in Nanoelectronics and Nanocatalysis.
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520 $a We present DFT calculations to study the geometric structure and charge transfer to the GaCl4 center in (BETS)2-GaCl4 on the Ag (111) and Ag (100) surfaces, with multiple successive F substitutions onto the Ga center. Results show two interesting important phenomena: first, that the amount of charge transfer is indeed highly surface sensitive (by about .6 net electrons in this case), and second, that substitution of different amounts of F halogenation on the Ga center also has profound effects on the charge transfer to the Ga center.
520 $a We studied electrochemical conversion of CO2 into a recycled value added chemical fuel such as CH4, or CH3OH via graphene supported WC nanoparticle catalysts. In this work we present the results of DFT calculations to understand the thermodynamic energy landscape of CO2 reduction to CH4 and to CH3OH.
590 $a School code: 0245.
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