scholarly journals Ground state structures and properties of small hydrogenated silicon clusters

2003 ◽  
Vol 26 (1) ◽  
pp. 117-121 ◽  
Author(s):  
R. Prasad
Keyword(s):  
Ground State ◽  
Silicon Clusters ◽  
Hydrogenated Silicon ◽  
Structures And Properties ◽  
Ground State Structures

Ground State Geometries and Vibrational Spectra of Small Hydrogenated Silicon Clusters using Nonorthogonal Tight-Binding Molecular Dynamics

1998 ◽  
Vol 12 (15) ◽  
pp. 1607-1622 ◽  
Author(s):  
Girish R. Gupte ◽  
R. Prasad
Keyword(s):  
Molecular Dynamics ◽  
Vibrational Spectra ◽  
Ground State ◽  
Tight Binding ◽  
Normal Modes ◽  
Silicon Clusters ◽  
Hydrogenated Silicon ◽  
Ground State Structures ◽  
Cohesive Energies ◽  
Homo Lumo

We report a systematic study of ground state structures, vibrational spectra cohesive energies and HOMO-LUMO gaps of small Si n H m clusters (n=1, 2 and m=1–6) and their deuterated derivatives based on the nonorthogonal tight-binding molecular dynamics scheme. The ground state structures have been obtained by using simulated annealing. The bond lengths, bond angles and the frequencies of normal modes are found to be in good agreement with available experimental data and ab initio calculations. Our calculation of cohesive energies indicate SiH 2 to be more stable than SiH 3 or SiH and Si 2 H 4, more stable than Si 2 H 3 or Si 2 H 5.

Geometries and Vibrational Spectra of Small Hydrogenated Silicon Clusters

1998 ◽  
Vol 12 (16n17) ◽  
pp. 1737-1750 ◽  
Author(s):  
Girish R. Gupte ◽  
R. Prasad
Keyword(s):  
Vibrational Spectra ◽  
Ground State ◽  
Tight Binding ◽  
Silicon Clusters ◽  
Hydrogenated Silicon ◽  
First Case ◽  
Stable Clusters ◽  
Ground State Structures ◽  
The Stability ◽  
Cohesive Energies

We report a systematic study of ground state structures, vibrational spectra, cohesive energies and HOMO-LUMO gaps of small Si n H clusters (n=3, 10) based on the nonorthogonal tight-binding molecular dynamics scheme. The ground state structures have been obtained by using simulated annealing. In particular, we focus on how the addition of a hydrogen atom affects the ground state geometry and the stability of a Si n cluster. We find that hydrogen either enters into the surface of the cluster or occupies a position outside the cluster. In the first case, it drastically distorts the cluster, while in the latter, there is very little distortion. We find that in some cases Si n H cluster has some resemblance with Si n+1 cluster. We also find that hydrogen can form bonds with more than one silicon atom. Our calculation indicates that SiH, Si3H and Si5H will be more stable and Si4H , Si6H , Si7H , Si9H and Si10H will be less stable clusters.

Unexpected ground-state structures and properties of carbon nitride C3N at ambient and high pressures

2018 ◽  
Vol 140 ◽  
pp. 45-53 ◽  
Author(s):  
Qinghua Wu ◽  
Qianku Hu ◽  
Yiming Hou ◽  
Haiyan Wang ◽  
Aiguo Zhou ◽  
...  
Keyword(s):  
Ground State ◽  
Carbon Nitride ◽  
High Pressures ◽  
Structures And Properties ◽  
Ground State Structures

DENSITY FUNCTIONAL THEORY STUDIES OF CHARGED, COPPER-DOPED, SMALL SILICON CLUSTERS, ${\rm CuSi}_{n}^{+}/{\rm CuSi}_{n}^{-}$ (n = 1–7)

2012 ◽  
Vol 11 (01) ◽  
pp. 185-196 ◽  
Author(s):  
GUOLIANG LI ◽  
WENLIANG MA ◽  
AIMEI GAO ◽  
HONGYU CHEN ◽  
DAVID FINLOW ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Binding Energies ◽  
Silicon Clusters ◽  
Functional Theory ◽  
Molecular Orbit ◽  
Lowest Unoccupied Molecular Orbital ◽  
Ground State Structures

The structures and stabilities of charged, copper-doped, small silicon clusters [Formula: see text] (n = 1–7) have been systematically investigated using the density functional theory method at the B3LYP/6-311+G* level. For comparison, the geometries of neutral CuSi n clusters were also optimized at the same level, although most of them have been reported previously [see Xiao CY, Abraham A, Quinn R, Hagelberg F, Comparative study on the interaction of scandium and copper atoms with small silicon clusters, J Phys Chem A106:11380, 2002; Liu X, Zhao GF, Guo LJ, Wang XW, Zhang J, Jing Q, Luo YH, First-principle studies of the geometries and electronic properties of Cu m Si n (2 ≤ m + n ≤ 7) clusters, Chin Phys16:3359, 2007]. Our results for the ground state structures of neutral CuSi n clusters agree well with those of Liu et al. and Xiao et al. except for CuSi3 and CuSi7 . Removing or adding an electron greatly changes some ground state structures, i.e. for [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text]; others are almost unchanged, e.g. [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text]. The ground states of ionic [Formula: see text] are all singlet, except for the smaller CuSi- and [Formula: see text]. Based on the optimized geometries, various energetic properties, including binding energies, second-order difference energies, the highest occupied molecular orbit and the lowest unoccupied molecular orbital (HOMO–LUMO) energy gaps, ionization potential and electron affinities, were calculated for the most stable isomers of [Formula: see text]. All the results indicate that anionic [Formula: see text] and cationic [Formula: see text] clusters are relatively stable. The higher stability of the latter has been confirmed by Beck's observations.

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