Mn2@Si15: the smallest triple ring tubular silicon cluster.

نویسندگان

  • Hung Tan Pham
  • Thu-Thuy Phan
  • Nguyen Minh Tam
  • Long Van Duong
  • My Phuong Pham-Ho
  • Minh Tho Nguyen
چکیده

The smallest triple ring tubular silicon cluster Mn2@Si15 is reported for the first time. Theoretical structural identification shows that the Mn2@Si15 tubular structure whose triple ring is composed by three five-membered Si rings in anti-prism motif, is stable in high symmetry (D5h) and singlet ground state ((1)A1'). The dimer Mn2 is placed inside the tubular along the C5 axis, and the Mn dopant form single Si-Mn bonds with Si skeleton, whereas the Mn-Mn is characterized as a triple bond. The effect of Mn2 on the stability of the Si15 triple ring structure arises from strong orbital overlap of Mn2 with Si15.

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عنوان ژورنال:
  • Physical chemistry chemical physics : PCCP

دوره 17 27  شماره 

صفحات  -

تاریخ انتشار 2015