Mn2@Si15: the smallest triple ring tubular silicon cluster.
نویسندگان
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.
منابع مشابه
Structures and stability of medium-sized silicon clusters. III. Reexamination of motif transition in growth pattern from Si15 to Si20.
It has been established from experiments that stable medium-sized ionic clusters Si15-Si20 are prolate in shape. Density-functional theories (DFTs) also predict that nearly all low-lying neutral clusters in this size range are prolate in shape. Moreover, most of them are built onto two generic structural motifs, either the tricapped-trigonal-prism (TTP) Si9 motif or the six/six Si6Si6 (sixfold-...
متن کاملA particle on a hollow cylinder: the triple ring tubular cluster B27(+).
We determined the geometries and chemical bonding phenomena of the B27 system in its dicationic, cationic, neutral, anionic and dianionic states using DFT computations. In both cationic and neutral states, the triple ring tubular forms correspond to the lowest-energy isomers, especially in B27(+). The cation B27(+) represents the first stable hollow cylinder having a triple ring among the pure ...
متن کاملComputational studies of planar, tubular and conical forms of silicon nanostructures
Density functional theory (DFT) calculations were performed to investigate the properties of planar, tubular and conical forms of silicon nanostructures. The evaluated parameters including averaged bond lengths, binding energies, gap energies and dipole moments were then evaluated for the optimized models of study. The results indicated that the bond lengths between silicon atoms are different ...
متن کاملComputational studies of planar, tubular and conical forms of silicon nanostructures
Density functional theory (DFT) calculations were performed to investigate the properties of planar, tubular and conical forms of silicon nanostructures. The evaluated parameters including averaged bond lengths, binding energies, gap energies and dipole moments were then evaluated for the optimized models of study. The results indicated that the bond lengths between silicon atoms are different ...
متن کاملFirst Principles Study of Muon and Muonium in Heme Systems, Nucleic Acids, and Condensed Matter Systems
We have continued our investigations in Transition Metal Impurities in Silicon. We have been concentrating on single TM ions in silicon, specifically Mn0, V2+, Cr+ and Mn2+ in larger clusters, testing for convergence with respect to cluster size. The probable locations of the isolated ions were determined by first-principles investigations of their binding energies at different sites using Hart...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 17 27 شماره
صفحات -
تاریخ انتشار 2015