Mn2@Si15: the smallest triple ring tubular silicon cluster

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

doi:10.1039/C5CP02257F

Mn₂@Si₁₅: the smallest triple ring tubular silicon cluster

Hung Tan Pham,^a Thu-Thuy Phan,^a Nguyen Minh Tam,^a^b Long Van Duong,^a My Phuong Pham-Ho^a and Minh Tho Nguyen*^b

Author affiliations

* Corresponding authors

^a Institute for Computational Science and Technology (ICST), Ho Chi Minh City, Vietnam

^b Department of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium
E-mail: minh.nguyen@chem.kuleuven.be

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 (D_5h) and singlet ground state (¹A₁′). 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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Publication details

The article was received on 18 Apr 2015, accepted on 09 Jun 2015 and first published on 09 Jun 2015

Article type: Communication

DOI: 10.1039/C5CP02257F

Citation: Phys. Chem. Chem. Phys., 2015,17, 17566-17570

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Mn₂@Si₁₅: the smallest triple ring tubular silicon cluster

H. T. Pham, T. Phan, N. M. Tam, L. V. Duong, M. P. Pham-Ho and M. T. Nguyen, Phys. Chem. Chem. Phys., 2015, 17, 17566
DOI: 10.1039/C5CP02257F
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Physical Chemistry Chemical Physics

Mn₂@Si₁₅: the smallest triple ring tubular silicon cluster

Abstract

Supplementary files

Publication details

Mn₂@Si₁₅: the smallest triple ring tubular silicon cluster

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