본문 바로가기
HOME> 논문 > 논문 검색상세

논문 상세정보

International journal of quantum chemistry v.118 no.15, 2018년, pp.1 - 1  

Silicon buckyballs versus prismanes: Influence of spatial confinement on the structural properties and optical spectra of the Si18H12 and Si19H12 clusters

Gordeychuk, Mark V. (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow, 115409, Russia ) ; Katin, Konstantin P. (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow, 115409, Russia ) ; Grishakov, Konstantin S. (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow, 115409, Russia ) ; Maslov, Mikhail M. (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow, 115409, Russia ) ;

  • 초록  

    Abstract The genetic algorithm is combined with the density functional theory to predict how the cylindrical spatial confinement affects the structural characteristics and optical adsorption spectra of the low‐energy Si 18 H 12 and Si 19 H 12 isomers. Retrieved ground states (minimum energy states) of Si 18 H 12 and Si 19 H 12 isomers significantly differ from the earlier proposed “ultrastable” aromatic molecular systems and prismanes. According to our calculations, they are represented by the almost spherical endohedral buckyballs. In contrast to pure silicic clusters (Si 18 or Si 19 ), the most of Si atoms in the low‐energy Si 18 H 12 and Si 19 H 12 are four‐coordinated. Spatial confinement results in more oblong structures with the different optical spectra. Prismanes under confinement get some energy advantages over the spherical structures, but despite this they do not become the most energetically favorable ones. Thus, the current results warrant however further research on the spatial confinement of silicic prismanes, as our study suggests challenges in devising the method of their synthesis without additional chemical techniques.


  • 주제어

    density functional theory .   genetic algorithm .   ground state .   optical spectra .   silicic prismanes.  

 활용도 분석

  • 상세보기

    amChart 영역

  • 원문보기

    amChart 영역

원문보기

무료다운로드
  • 원문이 없습니다.
유료다운로드

유료 다운로드의 경우 해당 사이트의 정책에 따라 신규 회원가입, 로그인, 유료 구매 등이 필요할 수 있습니다. 해당 사이트에서 발생하는 귀하의 모든 정보활동은 NDSL의 서비스 정책과 무관합니다.

원문복사신청을 하시면, 일부 해외 인쇄학술지의 경우 외국학술지지원센터(FRIC)에서
무료 원문복사 서비스를 제공합니다.

NDSL에서는 해당 원문을 복사서비스하고 있습니다. 위의 원문복사신청 또는 장바구니 담기를 통하여 원문복사서비스 이용이 가능합니다.

이 논문과 함께 출판된 논문 + 더보기