Next Article in Journal
Special Issue on DNA Replication Stress: Summary of Topics Covered
Previous Article in Journal
Migraine: Experimental Models and Novel Therapeutic Approaches
Open AccessArticle

Study on Structural Evolution, Thermochemistry and Electron Affinity of Neutral, Mono- and Di-Anionic Zirconium-Doped Silicon Clusters ZrSin0/-/2- (n = 6–16)

by Caixia Dong 1,2, Limin Han 1, Jucai Yang 1,3,* and Lin Cheng 1,*
1
Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051, China
2
School of Mining and Technology, Inner Mongolia University of Technology, Hohhot 010051, China
3
School of Energy and Power Engineering, Inner Mongolia University of Technology, Hohhot 010051, China
*
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2019, 20(12), 2933; https://doi.org/10.3390/ijms20122933
Received: 14 May 2019 / Revised: 27 May 2019 / Accepted: 8 June 2019 / Published: 15 June 2019
(This article belongs to the Section Physical Chemistry and Chemical Physics)
We have carried out a global search of systematic isomers for the lowest energy of neutral and Zintl anionic Zr-doped Si clusters ZrSin0/-/2- (n = 6–16) by employing the ABCluster global search method combined with the mPW2PLYP double-hybrid density functional. In terms of the evaluated energies, adiabatic electron affinities, vertical detachment energies, and agreement between simulated and experimental photoelectron spectroscopy, the true global minimal structures are confirmed. The results reveal that structural evolution patterns for neutral ZrSin clusters prefer the attaching type (n = 6–9) to the half-cage motif (n = 10–13), and finally to a Zr-encapsulated configuration with a Zr atom centered in a Si cage (n = 14–16). For Zintl mono- and di-anionic ZrSin-/2-, their growth patterns adopt the attaching configuration (n = 6–11) to encapsulated shape (n = 12–16). The further analyses of stability and chemical bonding make it known that two extra electrons not only perfect the structure of ZrSi15 but also improve its chemical and thermodynamic stability, making it the most suitable building block for novel multi-functional nanomaterials. View Full-Text
Keywords: the most stable neutral and Zintl anionic Zr-doped silicon clusters; structural evolution patterns; simulated photoelectron spectroscopy; stability; HOMO-LUMO gap the most stable neutral and Zintl anionic Zr-doped silicon clusters; structural evolution patterns; simulated photoelectron spectroscopy; stability; HOMO-LUMO gap
Show Figures

Figure 1

MDPI and ACS Style

Dong, C.; Han, L.; Yang, J.; Cheng, L. Study on Structural Evolution, Thermochemistry and Electron Affinity of Neutral, Mono- and Di-Anionic Zirconium-Doped Silicon Clusters ZrSin0/-/2- (n = 6–16). Int. J. Mol. Sci. 2019, 20, 2933.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Search more from Scilit
 
Search
Back to TopTop