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1. Full Text Structures and stability of medium silicon clusters. II. Ab initio molecular orbital calculations of Si 12-Si 20
by Zhu, X.L and Zeng, X.C and Lei, Y.A and Pan, B
Journal of Chemical Physics, ISSN 0021-9606, 05/2004, Volume 120, Issue 19, pp. 8985 - 8995
Ab initio all-electron molecular-orbital calculations are carried out to study the structures and relative stability of low-energy silicon clusters... 
POLARIZABILITIES | GEOMETRIES | SPECTROSCOPY | INTERMEDIATE-SIZE | SMALL SI CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | REACTIVITY | IONS | VIBRATIONAL-SPECTRA | IONIZATION
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2. Full Text Ionization of medium-sized silicon clusters and the geometries of the cations
by Liu, Bei and Lu, Zhong-Yi and Pan, Bicai and Wang, Cai-Zhuang and Ho, Kai-Ming and Shvartsburg, Alexandre A and Jarrold, Martin F
Journal of Chemical Physics, ISSN 0021-9606, 1998, Volume 109, Issue 21, pp. 9401 - 9409
We have performed a systematic ground state geometry search for the singly charged Si-n cations in the medium-size range (n less than or equal to 20) using... 
LANGEVIN MOLECULAR-DYNAMICS | EQUILIBRIUM STRUCTURES | ELECTRONIC-STRUCTURES | ION MOBILITY MEASUREMENTS | SMALL SEMICONDUCTOR CLUSTERS | INTERATOMIC FORCE-FIELDS | SMALL SI CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | TIGHT-BINDING | VIBRATIONAL-SPECTRA | PHOTOELECTRON-SPECTROSCOPY
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3. Full Text Global geometry optimization of silicon clusters described by three empirical potentials
by Yoo, S and Zeng, X.C
Journal of Chemical Physics, ISSN 0021-9606, 07/2003, Volume 119, Issue 3, pp. 1442 - 1450
The "basic-hopping" global optimization technique developed by Wales and Doye is employed to study the global minima of silicon clusters Si-n(3less than or... 
EQUILIBRIUM STRUCTURES | N CLUSTERS | MICROCLUSTERS | MOLECULAR-DYNAMICS | SMALL SI CLUSTERS | STABILITIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | IONS | STRUCTURAL-PROPERTIES | SPECTRA
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4. Full Text Molecular dynamics implementation in MSINDO: Study of silicon clusters
by Nair, Nisanth N and Bredow, Thomas and Jug, Karl
Journal of Computational Chemistry, ISSN 0192-8651, 07/2004, Volume 25, Issue 10, pp. 1255 - 1263
Born–Oppenheimer molecular dynamics is implemented in the semiempirical self‐consistent field molecular orbital method MSINDO. The method is employed for the... 
semiempirical methods | melting | molecular dynamics | silicon clusters | MSINDO | Molecular dynamics | Silicon clusters | Melting | Semiempirical methods | MELTING BEHAVIOR | CONSISTENT MODIFICATIONS | THERMODYNAMIC PROPERTIES | STABILITY | SMALL SI CLUSTERS | EQUILIBRIUM GEOMETRIES | MAGIC NUMBERS | VIBRATIONAL-SPECTRA | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURES | DENSITY-FUNCTIONAL THEORY
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5. Full Text Effect of hydrogen on ground state properties of silicon clusters (SinHm; n = 11–15, m = 0–4): a density functional based tight binding study
by Singh, Ranber
Journal of Physics: Condensed Matter, ISSN 0953-8984, 01/2008, Volume 20, Issue 4, pp. 045226 - 045226 (14)
The effect of hydrogen addition to silicon clusters Si-n (n = 11-15) is examined in terms of the change in their ground state geometry, bonding characteristics... 
POROUS SILICON | NANOPARTICLES | PHYSICS, CONDENSED MATTER | SMALL SI CLUSTERS | PLASMA REACTOR | GROWTH | OPTICAL-PROPERTIES | GAS-PHASE | SILANE | VIBRATIONAL-SPECTRA | ELECTRONIC STATES
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6. Full Text Structure and vibrational spectra of low-energy silicon clusters
by Sieck, A and Porezag, D and Frauenheim, Th and Pederson, M.R and Jackson, K
Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 1997, Volume 56, Issue 6, pp. 4890 - 4898
We have identified low-energy structures of silicon clusters with 9 to 14 atoms using a nonorthogonal tight-binding method (TB) based on density-functional... 
EQUILIBRIUM STRUCTURES | MICROCLUSTERS | APPROXIMATION | SMALL SI CLUSTERS | CONSTRUCTION | SEMICONDUCTOR CLUSTERS | IONS | K UI PHYSICS | TIGHT-BINDING | PHYSICS | MOLECULAR-DYNAMICS SIMULATIONS | DENSITY-FUNCTIONAL THEORY
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7. Full Text Direct visualization of reversible dynamics in a Si-6 cluster embedded in a graphene pore
by Lee, J and Zhou, W and Pennycook, SJ and Idrobo, JC and Pantelides, ST
NATURE COMMUNICATIONS, ISSN 2041-1723, 04/2013, Volume 4
Clusters containing only a handful of atoms have been the subject of extensive theoretical and experimental studies, but their direct imaging has not been... 
SMALL SILICON CLUSTERS | ELECTRON-BEAM | STABILITY | MULTIDISCIPLINARY SCIENCES | VACANCIES | ATOMS | NANOPORES | MICROSCOPY | SPECTRA | CARBON NANOTUBES
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8. Full Text Structures and Electronic Properties of V3Sin- (n=3-14) Clusters: A Combined Ab Initio and Experimental Study
by Huang, XM and Lu, SJ and Liang, XQ and Su, Y and Sai, LW and Zhang, ZG and Zhao, JJ and Xu, HG and Zheng, WJ
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 05/2015, Volume 119, Issue 20, pp. 10987 - 10994
Vanadium-doped silicon cluster anions, V3Sin- (n = 3-14), have been generated by laser vaporization and investigated by anion photoelectron spectroscopy. The... 
NANOCLUSTERS | SMALL SILICON CLUSTERS | MATERIALS SCIENCE, MULTIDISCIPLINARY | STABILITIES | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | GEOMETRY OPTIMIZATION | MAGNETIC-PROPERTIES | MOLECULAR-ORBITAL CALCULATIONS | PHOTOELECTRON-SPECTROSCOPY | GENETIC ALGORITHM
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9. Full Text Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
by Baletto, Francesca and Ferrando, Riccardo
Reviews of Modern Physics, ISSN 0034-6861, 01/2005, Volume 77, Issue 1, pp. 371 - 423
The structural properties of free nanoclusters are reviewed. Special attention is paid to the interplay of energetic, thermodynamic, and kinetic factors in the... 
LENNARD-JONES CLUSTERS | SMALL SILICON CLUSTERS | TRANSITION-METAL CLUSTERS | PD-N CLUSTERS | PHYSICS, MULTIDISCIPLINARY | DENSITY-FUNCTIONAL CALCULATIONS | MONTE-CARLO-SIMULATION | GLOBAL GEOMETRY OPTIMIZATION | SMALL PLATINUM CLUSTERS | MOLECULAR-DYNAMICS SIMULATION | GENERALIZED GRADIENT APPROXIMATION | Thermal properties | Thermodynamics | Analysis | Clusters (Chemistry) | Research | Chemical properties | Structure | Nanotechnology
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10. Full Text Orthogonal tight-binding molecular-dynamics simulations of silicon clusters
by Panda, BK and Mukherjee, S and Behera, SN
PHYSICAL REVIEW B, ISSN 1098-0121, 01/2001, Volume 63, Issue 4
Orthogonal tight-binding molecular-dynamics methods are employed for describing small silicon clusters. Results obtained from the calculations of two different... 
POLARIZABILITIES | PHYSICS, CONDENSED MATTER | GERMANIUM | APPROXIMATION | SMALL SEMICONDUCTOR CLUSTERS | SIZE | SURFACE | INTERATOMIC POTENTIALS | MODEL | ENERGIES | SPECTROMETRY
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11. Full Text Fractional bond model for silicon clusters
by Luo, YH and Zhao, JJ and Wang, GH
PHYSICAL REVIEW B, ISSN 1098-0121, 10/1999, Volume 60, Issue 15, pp. 10703 - 10706
Si-6 and Si-7 are the two largest clusters with confirmed geometries experimentally. The apex atoms in the pentagonal bipyramidal structure for Si-7 have a... 
ELECTRONIC-STRUCTURES | SI CLUSTERS | PHYSICS, CONDENSED MATTER | SMALL SEMICONDUCTOR CLUSTERS | EQUILIBRIUM GEOMETRIES | MAGIC NUMBERS | TIGHT-BINDING | STRUCTURAL-PROPERTIES | SI-12 CLUSTER | BINDING MOLECULAR-DYNAMICS | SURFACES
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12. Full Text Selective Formation of MSi16 (M = Sc, Ti, and V)
by Koyasu, Kiichirou and Akutsu, Minoru and Mitsui, Masaaki and Nakajima, Atsushi
Journal of the American Chemical Society, ISSN 0002-7863, 04/2005, Volume 127, Issue 14, pp. 4998 - 4999
Metal-encapsulated silicon cage clusters are a new class of clusters and are opening up new avenues for silicon-based nanoscale materials. We present... 
SMALL SILICON CLUSTERS | ELECTRONIC-STRUCTURES | CAGE | SUPERSONIC MOLECULAR-BEAM | C-60 | CHEMISTRY, MULTIDISCIPLINARY | PHOTOELECTRON-SPECTROSCOPY
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13. Full Text The closo-Si12C12 molecule from cluster to crystal: A theoretical prediction
by Duan, Xiaofeng F and Burggraf, Larry W
The Journal of Chemical Physics, ISSN 0021-9606, 03/2016, Volume 144, Issue 11, p. 114309
The structure of closo-Si12C12 is unique among stable SinCm isomers (n, m > 4) because of its high symmetry, π–π stacking of C6 rings and unsaturated silicon... 
DENSITY | CHEMISTRY, PHYSICAL | SMALL SILICON CLUSTERS | ELECTRON-AFFINITIES | EXCHANGE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Stacking | Polymerization | Silicon | Isomers | Dimerization | Monomers | Crystal structure
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14. Full Text Density-functional study of structural, electronic, and magnetic properties of the EuSin(n=1-13) clusters
by Zhao, Gao-Feng and Sun, Jian-Min and Gu, Yu-Zong and Wang, Yuan-Xu
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 131, Issue 11, p. 114312
The geometries, stabilities, and electronic and magnetic properties of europium encapsulated EuSin (n=1-13) clusters have been investigated systematically by... 
ANIONS | SMALL SILICON CLUSTERS | SI CLUSTERS | AB-INITIO | STABILITIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ASSEMBLED MATERIALS | ENERGETICS | CHEMISTRY, PHYSICAL | OPTIMIZATION | METAL-CLUSTERS | AFFINITIES
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15. Full Text Stabilities and fragmentation energies of Si-n clusters (n=2-33)
by Qin, W and Lu, WC and Zhao, LZ and Zang, QJ and Wang, CZ and Ho, KM
JOURNAL OF PHYSICS-CONDENSED MATTER, ISSN 0953-8984, 11/2009, Volume 21, Issue 45
The structures of Si-n (n = 2-33) were confirmed by genetic algorithm (GA)/tight binding (TB) search and ab initio calculations at the B3LYP/6-311++G(2d) and... 
TRANSITION | SMALL SILICON CLUSTERS | PHYSICS, CONDENSED MATTER | GERMANIUM CLUSTERS | ION MOBILITY MEASUREMENTS | IONIZATION-POTENTIALS | SIMPLE METAL-CLUSTERS | SEMICONDUCTOR CLUSTERS | GROWTH-PATTERNS | MOLECULAR-ORBITAL CALCULATIONS
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16. Full Text Two-photon absorption of si n (n = 3-10) clusters compared with Si bulk
by Lan, You-Zhao
Chemical Physics Letters, ISSN 0009-2614, 08/2012, Volume 545, pp. 95 - 99
The two-photon absorption (TPA) properties of the Sin (n = 3-10) clusters were investigated by using the density functional response approach. The TPA... 
NANOCLUSTERS | SMALL SILICON CLUSTERS | POROUS SILICON | POLARIZABILITIES | RESPONSE FUNCTIONS | CROSS-SECTIONS | NONLINEAR-OPTICAL PROPERTIES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SEMICONDUCTOR CLUSTERS | DENSITY-FUNCTIONAL THEORY
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17. Full Text Theoretical study of the structure of silver clusters
by Fournier, R
Journal of Chemical Physics, ISSN 0021-9606, 08/2001, Volume 115, Issue 5, pp. 2165 - 2177
Neutral silver cluster isomers Ag-n (n=2 to 12) were studied by Kohn-Sham density functional theory. There is a strong even-odd oscillation in cluster... 
SMALL SILICON CLUSTERS | PHOTOELECTRON-SPECTRA | TRANSITION-METAL CLUSTERS | PARAMAGNETIC HYPERFINE-STRUCTURE | ELECTRON-IMPACT IONIZATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GUIDED ION-BEAM | POTENTIAL-CONFIGURATION INTERACTION | SMALL NICKEL CLUSTERS | COLLISION-INDUCED DISSOCIATION | DENSITY-FUNCTIONAL THEORY
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18. Full Text Coordination Chemistry of Silicon
by Inoue, Shigeyoshi
2019, ISBN 3038976385
The chemistry of silicon has always been a field of major concern due to its proximity to carbon on the periodic table. From the molecular chemist's viewpoint,... 
N-heterocyclic carbene | cluster | molecular orbital analysis | bond activation | X-ray diffraction | silsesquioxanes | digermacyclobutadiene | intermetallic bond | germanium | computational chemistry | isocyanide | X-ray crystallography | cyclic organopolysilane | disilene | chloro-?-hydrooligosilane | electron systems | ruthenium | platinum | DFT | Photostability | silicon surfaces | stereochemistry | palladium | distorted coordination | organosilicon | disilanylene polymer | N-heterocyclic carbenes | N-heterocyclic carbines | adsorption | AIM | siliconoid | nanoparticle | disiloxane tetrols | germylene | hydrogen bonding | dehydrogenative alkoxylation | siloxanes | 2-silylpyrrolidines | 29Si NMR spectroscopy | bonding analysis | hydrido complex | oxidative addition | photoreaction | TiO2 | template | surface modification | titanium | bromosilylenes | host-guest chemistry | hydrogen bonds | salt-free | silicon cluster | N-Heterocyclic tetrylene | condensation | silyliumylidenes | Baird’s rule | reductant | main group coordination chemistry | molecular cage | subvalent compounds | isomerization | silanetriols | germathioacid chloride | dehydrobromination | mechanistic insights | ligand-exchange reaction | bridging silylene ligand | dye-sensitized solar cell | silylene | computation | Cl activation | functionalization | silicon | digermene | density functional theory | primary silane | small molecule activation | excited state aromaticity | germanethione | supramolecular chemistry
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19. Full Text Computational investigation of TiSin (n=2-15) clusters by the density-functional theory
by Guo, LJ and Liu, X and Zhao, GF and Luo, YH
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 06/2007, Volume 126, Issue 23, p. 234704
The geometries, stabilities, and electronic properties of TiSin (n=2-15) clusters with different spin configurations have been systematically investigated by... 
SMALL SILICON CLUSTERS | ELECTRONIC-STRUCTURES | SI CLUSTERS | GEOMETRIES | SUPERSONIC MOLECULAR-BEAM | N=1-6 CLUSTERS | AB-INITIO | CAGED CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | METAL ATOM | CHEMISTRY, PHYSICAL | OPTIMIZATION
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