title: Mn2@Si15: the smallest triple ring tubular silicon cluster.
abstract: 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.
authors.affiliation: Institute for Computational Science and Technology (ICST), Ho Chi Minh City, Vietnam.
authors.forename: Hung Tan
authors.initials: HT
authors.lastname: Pham
authors.forename: Thu-Thuy
authors.initials: TT
authors.lastname: Phan
authors.forename: Nguyen Minh
authors.initials: NM
authors.lastname: Tam
authors.forename: Long Van
authors.initials: LV
authors.lastname: Duong
authors.forename: My Phuong
authors.initials: MP
authors.lastname: Pham-Ho
authors.forename: Minh Tho
authors.initials: MT
authors.lastname: Nguyen