2011年11月
Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential
COMPUTATIONAL AND THEORETICAL CHEMISTRY
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- 巻
- 975
- 号
- 1-3
- 開始ページ
- 128
- 終了ページ
- 133
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1016/j.comptc.2010.12.028
- 出版者・発行元
- ELSEVIER SCIENCE BV
To evaluate the adsorption sites of hydrogen atom on buckybowl-like molecule (C(36)H(12)), which is a model fragment structure of zeolite-templated carbon (ZTC), we have performed path integral molecular dynamics (PIMD) simulation including thermal and nuclear quantum fluctuations under the semi-empirical PM3 potential. Here we have picked up ten carbons as the adsorption sites of additional hydrogen atom (H*), which are labeled as alpha-, beta(1)-, beta(2)-, gamma-, and delta-carbon from edge to bottom carbon for inside and outside of C(36)H(12), respectively. In the static PM3 calculation and conventional MD simulation the ten stable adsorption sites of H* are obtained both inside and outside of C(36)H(12). In PIMD simulation, on the other hand, the nine stable adsorption sites are obtained, except for delta-carbon for inside of C(36)H(12). This result is due to the fact that the thermal effect and zero point vibration of delta-carbon and FP stretching motion make adsorbed hydrogen atom go over potential barrier from delta- and beta(1)-carbon for inside of C(36)H(12) more readily. The thermal and nuclear quantum effects are important to evaluate the hydrogen adsorption site on carbon materials. (C) 2011 Elsevier B.V. All rights reserved.
- リンク情報
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- DOI
- https://doi.org/10.1016/j.comptc.2010.12.028
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000296550100021&DestApp=WOS_CPL
- URL
- http://www.scopus.com/inward/record.url?eid=2-s2.0-84555197130&partnerID=MN8TOARS
- URL
- http://orcid.org/0000-0002-4080-5036
- ID情報
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- DOI : 10.1016/j.comptc.2010.12.028
- ISSN : 2210-271X
- ORCIDのPut Code : 44079111
- SCOPUS ID : 84555197130
- Web of Science ID : WOS:000296550100021