論文

査読有り
2018年4月

Size-Dependent Polymorphism in Aluminum Carbide Cluster Anions Al<inf>n</inf>C<inf>2</inf>-: Formation of Acetylide-Containing Structures

Journal of Physical Chemistry C
  • Kazuyuki Tsuruoka
  • ,
  • Kiichirou Koyasu
  • ,
  • Shinichi Hirabayashi
  • ,
  • Masahiko Ichihashi
  • ,
  • Tatsuya Tsukuda

122
15
開始ページ
8341
終了ページ
8347
記述言語
掲載種別
研究論文(学術雑誌)
DOI
10.1021/acs.jpcc.7b12767

© 2018 American Chemical Society. Aluminum carbide cluster anions AlnC2- (n = 5-13) were observed as the most dominant products in the gas-phase reactions of laser-ablated Aln- with organic molecules, such as methanol, ethanol, pentane, acetonitrile, or acetone. Density functional theory calculations predicted two possible isomeric structures for AlnC2-: isomers in which two carbons are dissociated (type D) as in the case of the bulk aluminum carbide and novel isomers in which two carbons form an acetylide-like C2 unit. The latter isomers are further categorized into three types depending on the location of the C2 unit: the C2 unit is encapsulated within the Al cage (type I), contained in the surface of Al clusters (type S), or attached to the surface of Al clusters (type O). Size-dependent behavior of the adiabatic electron affinities of AlnC2 determined by photoelectron spectroscopy was explained in terms of polymorphism as a function of size (n): type I for n = 5-8, type D for n = 9-11, type D or O for n = 12, and type O for n = 13. The tendency in which the position of the C2 unit was shifted from the inside to outside with the increase in n was ascribed to the balance between the stabilizations gained by forming Al-C bonds and Al-Al bonds. The smaller AlnC2- clusters (n = 5-8) prefer to surround the acetylide-like C2 unit with the Al atoms so as to maximize the number of Al-C bonds, whereas larger ones (n = 12 and 13) prefer to attach the C2 unit onto the surface of the Al clusters so as to maximize the number of Al-Al bonds.

Web of Science ® 被引用回数 : 1

リンク情報
DOI
https://doi.org/10.1021/acs.jpcc.7b12767
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000430896500033&DestApp=WOS_CPL
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85045737386&origin=inward
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https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85045737386&origin=inward

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