Binding energies and electron affinities of small silicon clusters (n=2–5)

1992 ◽  
Vol 96 (9) ◽  
pp. 6868-6872 ◽  
Author(s):  
Larry A. Curtiss ◽  
Peter W. Deutsch ◽  
Krishnan Raghavachari
Keyword(s):  
Binding Energies ◽  
Electron Affinities ◽  
Silicon Clusters

scholarly journals 2pcore-level binding energies of size-selected free silicon clusters: Chemical shifts and cluster structure

2012 ◽  
Vol 85 (19) ◽  
Author(s):  
M. Vogel ◽  
C. Kasigkeit ◽  
K. Hirsch ◽  
A. Langenberg ◽  
J. Rittmann ◽  
...  
Keyword(s):  
Chemical Shifts ◽  
Cluster Structure ◽  
Binding Energies ◽  
Silicon Clusters ◽  
Free Silicon

Theoretical study of carbon doped small silicon clusters: Electron affinities of SinC (n=2–5)

1996 ◽  
Vol 104 (21) ◽  
pp. 8593-8604 ◽  
Author(s):  
Reiko Kishi ◽  
Motoki Gomei ◽  
Atsushi Nakajima ◽  
Suehiro Iwata ◽  
Koji Kaya
Keyword(s):  
Theoretical Study ◽  
Electron Affinities ◽  
Silicon Clusters ◽  
Carbon Doped

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 Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7

2016 ◽  
Vol 120 (24) ◽  
pp. 13275-13286 ◽  
Author(s):  
Kaining Duanmu ◽  
Orlando Roberto-Neto ◽  
Francisco B. C. Machado ◽  
Jared A. Hansen ◽  
Jun Shen ◽  
...  
Keyword(s):  
Metal Clusters ◽  
Binding Energies ◽  
Ionization Potentials ◽  
Electron Affinities

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.

Prediction of electron affinities based on the 1/Z expansion theory

1981 ◽  
Vol 59 (1) ◽  
pp. 66-68 ◽  
Author(s):  
C. S. Lai ◽  
M. P. Madan
Keyword(s):  
Sum Rules ◽  
Binding Energies ◽  
Electron Affinities ◽  
Neutral Atoms ◽  
Relativistic Corrections ◽  
Expansion Theory

Two sum rules between the nonrelativistic binding energies of neutral atoms and isoelectronic ions are proposed to calculate the electron affinities of the elements H through F. The contribution of relativistic corrections is taken into account. The agreement between the predicted and observed values of electron affinities is very satisfactory.

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