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

2012 ◽  
Author(s):  
P. Karamanis ◽  
R. Marchal ◽  
P. Carbonnierre ◽  
C. Pouchan
Keyword(s):  
Ground State ◽  
Silicon Clusters ◽  
Doped Silicon ◽  
Ground State Structures

Structural assignment, and electronic and magnetic properties of lanthanide metal doped silicon heptamers Si7M0/− with M = Pr, Gd and Ho

2016 ◽  
Vol 18 (45) ◽  
pp. 31054-31063 ◽  
Author(s):  
Tran Dieu Hang ◽  
Huynh Minh Hung ◽  
Minh Tho Nguyen
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Quantum Chemical ◽  
Photoelectron Spectra ◽  
Silicon Clusters ◽  
Electronic And Magnetic Properties ◽  
Structural Assignment ◽  
Doped Silicon ◽  
Lanthanide Metal ◽  
Metal Doped

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.

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.

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.

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.

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

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...

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
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.

Exploring the Real Ground-State Structures of Molybdenum Dinitride

2016 ◽  
Vol 120 (20) ◽  
pp. 11060-11067 ◽  
Author(s):  
Shuyin Yu ◽  
Bowen Huang ◽  
Xiaojing Jia ◽  
Qingfeng Zeng ◽  
Artem R. Oganov ◽  
...  
Keyword(s):  
Ground State ◽  
The Real ◽  
Ground State Structures
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