scholarly journals GROWTH PATTERN OF SILICON CLUSTERS

1995 ◽  
Vol 09 (13) ◽  
pp. 811-816 ◽  
Author(s):  
ATUL BAHEL ◽  
JUN PAN ◽  
MUSHTI V. RAMAKRISHNA
Keyword(s):  
Molecular Dynamics ◽  
Simulated Annealing ◽  
Ground State ◽  
Growth Pattern ◽  
Tight Binding ◽  
Layer Formation ◽  
Silicon Clusters

Tight-binding molecular dynamics simulated annealing technique is employed to search for the ground state geometries of silicon clusters containing 11–17 atoms. These studies revealed that layer formation is the dominant growth pattern in all these clusters. Fullerene-like precursor structures consisting of fused pentagon rings are also observed. The atoms in all these clusters exhibit pronounced preference for residing on the surface.

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.

TIGHT-BINDING MOLECULAR DYNAMICS STUDY OF C60, C116 AND C120

1996 ◽  
Vol 10 (17) ◽  
pp. 831-838
Author(s):  
ZHILIANG CAO ◽  
XUEPING YU ◽  
JIBING XIANG ◽  
PEIZHU DING ◽  
RUSHAN HAN
Keyword(s):  
Molecular Dynamics ◽  
Molecular Simulation ◽  
Ground State ◽  
Tight Binding ◽  
Ground States ◽  
High Symmetry ◽  
Vibrational Modes ◽  
Relative Movement ◽  
Energy Bands ◽  
Low Symmetry

The geometric structures of C 60, C 116 and C 120 in their ground states are obtained by tight-binding dynamic molecular simulation (TBMD). We find that the ground state of C 60 has high symmetry, Ih, but C 116 and C 120 have low symmetry, D2h. The energy bands and vibrational modes of C 116 and C 120 are complex compared with C 60. Some of them can be easily recognized as C 60 derived and are no longer degenerate but very close, and others are produced by the interaction and relative movement between two C 58 or two C 60.

scholarly journals STRUCTURES OF SILICON CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 341-345 ◽  
Author(s):  
JUN PAN ◽  
ATUL BAHEL ◽  
MUSHTI V. RAMAKRISHNA
Keyword(s):  
Molecular Dynamics ◽  
Characteristic Feature ◽  
Size Range ◽  
Layer Structure ◽  
Tight Binding ◽  
Molecular Dynamics Method ◽  
Silicon Clusters ◽  
Dynamics Method

We determined the structures of silicon clusters in the 11–14-atom size range using the tight-binding molecular dynamics method. These calculations reveal that Si11 is an icosahedron with one missing cap, Si12 is a complete icosahedron, Si13 is a surface-capped icosahedron, and Si14 is a 4-4-4 layer structure with two caps. The characteristic feature of these clusters is that they are all surface.

Simulated annealing of small silicon clusters by tight-binding

1997 ◽  
Author(s):  
Keivan Esfarjani ◽  
Yuichi Hashi ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Simulated Annealing ◽  
Tight Binding ◽  
Silicon Clusters

Prediction of a Very Hard Triclinic Form of Diamond

1995 ◽  
Vol 408 ◽  
Author(s):  
G. Benedek ◽  
M. Facchinetti ◽  
L. Miglio ◽  
S. Serra
Keyword(s):  
Molecular Dynamics ◽  
Ground State ◽  
Tight Binding ◽  
Cubic Phase ◽  
Ground State Structure ◽  
State Structure ◽  
Carbon Structure ◽  
Electronic Density ◽  
Phonon Spectra ◽  
Triclinic Form

AbstractIn a theoretical search for new hypotetical sp3-bonded carbon structure containing five-fold rings as a possible result of fullerene transformation under pressure, we have found a triclinic form of diamond with 16 atoms per unit cell which we called tcl-16. We have calculated the ground state structure, the cohesive energy, the bulk modulus and the electronic density of states by means of tight binding molecular dynamics (TBMD). Finally we have compared the phonon spectra at F to existing Raman data for a non-cubic- phase of diamond.

Tight-binding molecular dynamics simulation of Si?H bond dissociation in silicon clusters

2003 ◽  
Vol 93 (5) ◽  
pp. 351-359 ◽  
Author(s):  
Z. M. Khakimov ◽  
F. T. Umarova ◽  
N. T. Sulaymonov ◽  
A. E. Kiv ◽  
A. A. Levin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Tight Binding ◽  
Dynamics Simulation ◽  
Silicon Clusters ◽  
Bond Dissociation
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