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Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2016, Volume 18, Issue 30, pp. 20321 - 20329
Gold-doped germanium clusters, AuGen(-) (n = 2-12), were investigated by using anion photoelectron spectroscopy in combination with ab initio calculations.... 
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2017, Volume 147, Issue 23, p. 234310
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 30, pp. 20321 - 20329
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 03/2017, Volume 121, Issue 12, pp. 7037 - 7046
We present a joint experimental and theoretical study on double iron atom doped germanium clusters, Fe2Gen-\0 (n = 3-12). The experimental photoelectron... 
TRANSITION | GEOMETRIES | GERMANIUM CLUSTERS | STATES | EVOLUTION | STABILITY | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | BINDING-ENERGIES | GE-N | GENETIC ALGORITHM
Journal Article
by Deng, XJ and Kong, XY and Xu, HG and Xu, XL and Feng, G and Zheng, WJ
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 05/2015, Volume 119, Issue 20, pp. 11048 - 11055
The structural, electronic and magnetic properties of VGen-/0 (n = 3-12) clusters were investigated using anion photoelectron spectroscopy in combination with... 
ELECTRONIC-PROPERTIES | GEOMETRIES | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | GENERALIZED GRADIENT APPROXIMATION | STABILITIES | DOPED GERMANIUM CLUSTERS | METAL ATOM | MAGNETIC-PROPERTIES | EXCHANGE | GE-N | GROWTH-PATTERNS
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 05/2017, Volume 121, Issue 18, pp. 3540 - 3554
We systematically study the equilibrium geometries and electronic and magnetic properties of Gen+1 and VGen (n = 1-19) clusters using the density functional... 
GEOMETRIES | PSEUDOPOTENTIALS | CAGE CLUSTERS | SILICON | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DOPED GERMANIUM CLUSTERS | CHEMISTRY, PHYSICAL | SIMPLE METAL-CLUSTERS | DENSITY-FUNCTIONAL THEORY | VALIDITY | GE-N | GROWTH-PATTERNS
Journal Article
Chemical Physics, ISSN 0301-0104, 06/2016, Volume 472, pp. 270 - 277
We report ab initio calculations of electronic and magnetic properties of medium-sized CrGe (15 ⩽ ⩽ 29) clusters using density functional theory. The... 
Density functional theory | Electronic properties | Cr–Ge clusters | Magnetic properties | Cr-Ge clusters | GEOMETRIES | STABILITIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DOPED GERMANIUM CLUSTERS | CHEMISTRY, PHYSICAL | SYSTEMS | DENSITY-FUNCTIONAL THEORY | GE-N
Journal Article
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, ISSN 1533-4880, 12/2019, Volume 19, Issue 12, pp. 7879 - 7885
Using genetic algorithm combined with density functional theory calculations, we performed an unbiased global search for the most-stable structures of binary... 
Silicon and Germanium | GEOMETRIES | PHYSICS, CONDENSED MATTER | GERMANIUM CLUSTERS | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | MOLECULAR-ORBITAL CALCULATIONS | Medium Size | SI-N | Binary Cluster | SILICON CLUSTERS | OPTIMIZATION | GROWTH-PATTERNS | GE-N
Journal Article
Journal of Materials Science, ISSN 0022-2461, 01/2019, Volume 54, Issue 1, pp. 515 - 528
In the present report, the structures, energetics and electronic properties of neutral and cationic Nb-doped Ge-n (n=7-18) clusters are systematically... 
NANOCLUSTERS | ELECTRONIC-PROPERTIES | GEOMETRIES | MATERIALS SCIENCE, MULTIDISCIPLINARY | TRANSITION-METAL | SILICON CLUSTERS | DOPED GERMANIUM CLUSTERS | MAGNETIC-PROPERTIES | DENSITY-FUNCTIONAL THEORY | GE-N | GROWTH-PATTERNS
Journal Article
The journal of physical chemistry. A, ISSN 1089-5639, 12/2019, Volume 123, Issue 50, pp. 10721 - 10729
Structural transformation is a unique characteristic of atomic clusters, but it turns out very different from cluster to cluster. This theoretical study proves... 
SIZED GERMANIUM CLUSTERS | ELECTRON-COUNTING RULES | GLOBAL-MINIMUM GEOMETRIES | SILICON CLUSTERS | STABILITIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MAGNETIC-PROPERTIES | DENSITY-FUNCTIONAL THEORY | GE-N | ZINTL ION
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 07/2018, Volume 30, Issue 33
The structural, electronic and magnetic properties of dual Cr atoms doped germanium anionic clusters, Cr2Gen- (n = 3-14), have been investigated by using... 
germanium cluster | chromium doping | photoelectron spectrum | ferromagnetic | antiferromagnetic | AB-INITIO SIMULATIONS | ELECTRONIC-PROPERTIES | PHYSICS, CONDENSED MATTER | COUNTING RULE | CR-2 | GENETIC ALGORITHM | DOPED GERMANIUM CLUSTERS | GENERALIZED-GRADIENT APPROXIMATION | BOND-ENERGIES | GE-N | GROWTH-PATTERNS
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 03/2011, Volume 115, Issue 9, pp. 1472 - 1485
We have calculated the structural and energetic properties of neutral and ionic (singly charged anionic and cationic) semiconductor binary silicon-germanium... 
TRANSITION | THERMODYNAMIC PROPERTIES | GE-N(-) | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GROWTH-PATTERNS | PHOTOELECTRON-SPECTROSCOPY | ELECTRONIC-STRUCTURE | MOLECULES | Energetics | Usage | Silicon alloys | Analysis | Density functionals | Chemical properties | Electric properties
Journal Article
by Song, W and Fu, Z and Liu, TH and Wang, JL and Wang, B and Zhang, W and Yuan, Y
JOURNAL OF CLUSTER SCIENCE, ISSN 1040-7278, 01/2019, Volume 30, Issue 1, pp. 131 - 139
Using the density functional theory calculations with the PBE exchange-correlation energy functional, we have studied the magnetic property and electronic... 
Magnetic property | GERMANIUM CLUSTERS | MOLECULAR-DYNAMICS | NICKEL | Electron affinity | STABILITY | Ionization potential | First-principle | MAGNETIC-PROPERTIES | Charge transfer | GE-N | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
International Journal of Modern Physics B, ISSN 0217-9792, 02/2017, Volume 31, Issue 5, p. 1750022
Geometrical and electronic properties of Ge n V ( 0 , ± 1 ) clusters containing 1–9 Ge atoms and one V atom are calculated by using density functional theory... 
PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | MOLECULAR CALCULATIONS | structures of clusters | EFFECTIVE CORE POTENTIALS | BINARY | IONS | PHYSICS, MATHEMATICAL | Gen+1 cluster | SPECTROSCOPY | GenV(0,+/- 1) clusters | STABILITIES | DOPED GERMANIUM CLUSTERS | Density functional theory | GE-N CLUSTERS | AFFINITIES | GROWTH-PATTERNS | Density functionals | Analysis
Journal Article
DALTON TRANSACTIONS, ISSN 1477-9226, 2015, Volume 44, Issue 15, pp. 6755 - 6766
Amongst the endohedral clusters of the tetrel elements, M@E-n, the 12-vertex species are unique in that three completely different geometries, the icosahedron... 
ELECTRONIC-PROPERTIES | APPROXIMATION | MAIN-GROUP | STABILITIES | TRANSITION-METAL ATOMS | PERIODIC-TABLE | MAGNETIC-PROPERTIES | DENSITY-FUNCTIONAL THEORY | GE-N | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 01/2016, Volume 1075, pp. 87 - 97
Highly stable Frank–Kasper polyhedral structure of Ze@Ge cluster which is a magic cluster and it is stabilized by endohedral doping of a Zr atom. The atomic... 
Electronic structure | Ab initio calculations | Zr doping | Ge clusters | THERMOCHEMISTRY | CAGED CLUSTERS | SILICON | CHEMISTRY, PHYSICAL | PATTERNS | PSEUDOPOTENTIALS | DOPED GERMANIUM CLUSTERS | TIN | METAL | GE-N | PHOTOELECTRON-SPECTROSCOPY
Journal Article
Advances in Inorganic Chemistry, ISSN 0898-8838, 2019, Volume 73, pp. 265 - 304
Endohedral clusters of the tetrel elements, M@E , provide a diverse platform for exploring chemical bonding, simply because the cluster does not necessarily... 
Density functional theory | Silicon | Endohedral clusters | Electron counting | MN | GERMANIUM CLUSTERS | GROUND-STATE | LASER-ABLATION | STABILITY | SILICON | MAGNETIC-PROPERTIES | DENSITY-FUNCTIONAL THEORY | GE-N | ZINTL ION | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2012, Volume 14, Issue 26, pp. 9403 - 9410
The electronic properties of germanium and tin clusters containing a transition-or lanthanide-metal atom from group 3, 4, or 5, MGen (M = Sc, Ti, V, Y, Zr, Nb,... 
ELECTRONIC-PROPERTIES | ALUMINUM | ENERGY-ADJUSTED PSEUDOPOTENTIALS | AROMATICITY | MAGIC CLUSTERS | STABILITY | SILICON CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | AB-INITIO PSEUDOPOTENTIALS | GE-N
Journal Article
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