Disparate Effects of Cu and V on Structures of Exohedral Transition Metal-Doped Silicon Clusters: A Combined Far-Infrared Spectroscopic and Computational Study

Computational investigations on silicon clusters (Sin) in combination with atomic transition metal (TM) impurities are reviewed in this contribution. Emphasis is placed on studies that focus on the size exohedral to endohedral evolution features of TMSin, such as the critical ligand number for the transition from equilibrium geometry. Geometric, energetic, electronic and magnetic characteristic of TMSin are discussed in the size region n ≤ 20. It is pointed out that selected TMSin systems with n = 12 and n = 16 emerge from present computational research as the most promising candidates for building blocks of novel nanomaterials.

Download Full-text

The structures of neutral transition metal doped silicon clusters, SinX (n = 6−9; X = V, Mn)

The Journal of Chemical Physics ◽

10.1063/1.4803871 ◽

2013 ◽

Vol 138 (19) ◽

pp. 194301 ◽

Cited By ~ 29

Author(s):

Pieterjan Claes ◽

Vu Thi Ngan ◽

Marko Haertelt ◽

Jonathan T. Lyon ◽

André Fielicke ◽

...

Keyword(s):

Transition Metal ◽

Silicon Clusters ◽

Doped Silicon ◽

Metal Doped

Download Full-text

X-ray spectroscopy reveals high symmetry and electronic shell structure of transition-metal-doped silicon clusters

Physical Review A ◽

10.1103/physreva.79.053201 ◽

2009 ◽

Vol 79 (5) ◽

Cited By ~ 76

Author(s):

J. T. Lau ◽

K. Hirsch ◽

Ph. Klar ◽

A. Langenberg ◽

F. Lofink ◽

...

Keyword(s):

Transition Metal ◽

Shell Structure ◽

High Symmetry ◽

Silicon Clusters ◽

X Ray ◽

Electronic Shell ◽

Doped Silicon ◽

Metal Doped

Download Full-text

A DFT investigation on group 8B transition metal-doped silicon carbide nanotubes for hydrogen storage application

Applied Surface Science ◽

10.1016/j.apsusc.2017.12.255 ◽

2018 ◽

Vol 439 ◽

pp. 494-505 ◽

Cited By ~ 12

Author(s):

Chanukorn Tabtimsai ◽

Vithaya Ruangpornvisuti ◽

Sarawut Tontapha ◽

Banchob Wanno

Keyword(s):

Silicon Carbide ◽

Transition Metal ◽

Hydrogen Storage ◽

Silicon Carbide Nanotubes ◽

Doped Silicon ◽

Metal Doped

Download Full-text

Design guidelines for transition metals as interstitial emitters in silicon nanocrystals to tune photoluminescence properties: zinc as biocompatible example

Nanoscale ◽

10.1039/d0nr05156j ◽

2020 ◽

Vol 12 (37) ◽

pp. 19340-19349

Author(s):

Dirk König ◽

Richard D. Tilley ◽

Sean C. Smith

Keyword(s):

Medical Imaging ◽

Transition Metal ◽

Transition Metals ◽

Silicon Nanocrystals ◽

Design Guidelines ◽

Photoluminescence Properties ◽

Design Rules ◽

Doped Silicon ◽

Metal Doped ◽

Microwave Excitation

General photoluminescence design rules for interstitial transition-metal-doped silicon nanocrystals are derived; Zn shows excellent properties for medical imaging and plasmonic microwave excitation to exactly eliminate marked cells.

Download Full-text

Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07298k ◽

2016 ◽

Vol 18 (8) ◽

pp. 6291-6300 ◽

Cited By ~ 26

Author(s):

Xiaojun Li ◽

Pieterjan Claes ◽

Marko Haertelt ◽

Peter Lievens ◽

Ewald Janssens ◽

...

Keyword(s):

Density Functional ◽

Density Functional Theory Calculations ◽

Far Infrared ◽

Silicon Cluster ◽

Silicon Clusters ◽

Functional Theory ◽

Infrared Multiple Photon Dissociation ◽

Niobium Doped ◽

Doped Silicon

The structures of niobium doped silicon cluster cations are determined by a combination of infrared multiple photon dissociation spectroscopy and density functional theory calculations.

Download Full-text