Structural Stability and Evolution of Scandium-Doped Silicon Clusters: Evolution of Linked to Encapsulated Structures and Its Influence on the Prediction of Electron Affinities for ScSin (n = 4–16) Clusters

2018 ◽  
Vol 57 (20) ◽  
pp. 12934-12940 ◽  
Author(s):  
Yuming Liu ◽  
Jucai Yang ◽  
Lin Cheng
Keyword(s):  
Structural Stability ◽  
Electron Affinities ◽  
Silicon Clusters ◽  
Doped Silicon ◽  
Encapsulated Structures

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

2019 ◽  
Vol 20 (12) ◽  
pp. 2933 ◽  
Author(s):  
Caixia Dong ◽  
Limin Han ◽  
Jucai Yang ◽  
Lin Cheng
Keyword(s):  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Structural Evolution ◽  
Global Search ◽  
Growth Patterns ◽  
Electron Affinities ◽  
Functional Nanomaterials ◽  
Silicon Clusters ◽  
Doped Silicon ◽  
Hybrid Density Functional

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.

scholarly journals THERMOCHEMICAL PARAMETERS OF SOME SMALL PURE AND DOPED SILICON CLUSTERS

2018 ◽  
Vol 55 (6A) ◽  
pp. 18
Author(s):  
Nguyen Minh Tam
Keyword(s):  
Quantum Chemical ◽  
Large Error ◽  
Basis Set ◽  
Coupled Cluster ◽  
Electron Affinities ◽  
Silicon Clusters ◽  
Coupled Cluster Theory ◽  
Doped Silicon ◽  
Thermochemical Parameters ◽  
Quantum Chemical Computations

Quantum chemical computations of thermochemical parameters of several series of small pure and doped silicon clusters are reviewed. We analyzed the performance of the coupled-cluster theory with energies extrapolated up to complet basis set, CCSD(T)/CBS and the composite G4 method in determining the total atomization energies (TAE), standard heats of formation (∆fH0), electron affinities (EA) and ionization energies (IE) and other thermochemical parameters with respect to available experimental data. The latter were determined with large error margins.

Geometric structures and electron affinities of chlorine-doped silicon clusters

2010 ◽  
Vol 108 (15) ◽  
pp. 1919-1927
Author(s):  
Feng-You Hao ◽  
Run-Zhou Su ◽  
Jin-Gang Cui
Keyword(s):  
Electron Affinities ◽  
Silicon Clusters ◽  
Geometric Structures ◽  
Doped Silicon

scholarly journals Structural growth pattern of neutral and negatively charged yttrium-doped silicon clusters YSin0/− (n=6–20): from linked to encapsulated structures

RSC Advances ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 2731-2739 ◽  
Author(s):  
Yuming Liu ◽  
Jucai Yang ◽  
Suying Li ◽  
Lin Cheng
Keyword(s):  
Thermodynamic Stability ◽  
Growth Pattern ◽  
Building Block ◽  
Chemical Reactivity ◽  
Silicon Clusters ◽  
Doped Silicon ◽  
Structural Growth ◽  
Encapsulated Structures

Superatom YSi20−, with an ideal thermodynamic stability and chemical reactivity, is the most suitable building block for novel optical, optoelectronic photosensitive or catalytic nanomaterials.

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