Is there any connection between the (Hyper) polarizabilities of the ground state structures of clusters and those of their low lying isomers? A case study of aluminum doped silicon clusters

The ground state geometries of neutral and anionic lanthanide-metal-doped silicon clusters Si7M0/− with M = Pr, Gd and Ho were determined by quantum chemical (DFT) computations and the previous experimental photoelectron spectra were assigned.

Download Full-text

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

International Journal of Modern Physics B ◽

10.1142/s0217979298000880 ◽

1998 ◽

Vol 12 (15) ◽

pp. 1607-1622 ◽

Cited By ~ 19

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.

Download Full-text

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

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633612500125 ◽

2012 ◽

Vol 11 (01) ◽

pp. 185-196 ◽

Cited By ~ 9

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.

Download Full-text

Effect of hydrogen on ground-state structures of small silicon clusters

Physical Review B ◽

10.1103/physrevb.64.205406 ◽

2001 ◽

Vol 64 (20) ◽

Cited By ~ 20

Author(s):

D. Balamurugan ◽

R. Prasad

Keyword(s):

Ground State ◽

Silicon Clusters ◽

Ground State Structures

Download Full-text

Geometries and Vibrational Spectra of Small Hydrogenated Silicon Clusters

International Journal of Modern Physics B ◽

10.1142/s021797929800096x ◽

1998 ◽

Vol 12 (16n17) ◽

pp. 1737-1750 ◽

Cited By ~ 17

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.

Download Full-text

Finite Temperature Behavior of Carbon Atom Doped Silicon Clusters: Depressed Thermal Stabilities, Co-existing isomers, Reversible Dynamical Pathways and Fragmentation Channels

New Journal of Chemistry ◽

10.1039/d0nj04515b ◽

2021 ◽

Author(s):

Krati Joshi ◽

Ashakiran Maibam ◽

Sailaja Krishnamurty

Keyword(s):

Silicon Carbide ◽

Carbon Atom ◽

Finite Temperature ◽

Asymptotic Giant Branch ◽

Temperature Behavior ◽

Asymptotic Giant Branch Stars ◽

Silicon Clusters ◽

Thermal Stabilities ◽

Doped Silicon ◽

Giant Branch Stars

Silicon carbide clusters are significant due to their predominant occurrence in meteoric star dust, particularly in carbon rich asymptotic giant branch stars. Of late, they have also been recognized as...

Download Full-text

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

International Journal of Modern Physics B ◽

10.1142/s0217979293003681 ◽

1993 ◽

Vol 07 (26) ◽

pp. 4305-4329 ◽

Cited By ~ 20

Author(s):

C.Z. WANG ◽

B.L. ZHANG ◽

K.M. HO ◽

X.Q. WANG

Keyword(s):

Total Energy ◽

Electronic Properties ◽

Ground State ◽

Relative Stability ◽

Chemical Reactivity ◽

Structure Stability ◽

Quantum Mechanical ◽

Efficient Scheme ◽

Ground State Structures ◽

Fullerene Clusters

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

Download Full-text