Reference health
Performance of Numerical Basis Set DFT for Aluminum Clusters
72/72 checkable references clean · checked 2026-07-23
Every reference with a DOI in the deposited reference list resolved to a known work in Crossref or DataCite at the dated check, and none carried a retraction, withdrawal, or removal notice.
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The 72 checked references that resolve
resolves10.1021/j100313a036
Aluminum clusters: ionization thresholds and reactivity toward deuterium, water, oxygen, methanol, methane, and carbon monoxide
resolves10.1063/1.466582
The development of the 3<i>p</i> and 4<i>p</i> valence band of small aluminum and gallium clusters
resolves10.1016/0009-2614(93)E1436-K
Shell structure and s—p hybridization in small aluminum clusters
resolves10.1103/PhysRevLett.81.1909
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="italic">s</mml:mi></mml:math>-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="italic">p</mml:mi></mml:math>Hybridization and Electron Shell Structures in Aluminum Clusters: A Photoelectron Spectroscopy Study
resolves10.1103/PhysRevB.65.153404
Experimental search and characterization of icosahedral clusters:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Al</mml:mi></mml:mrow><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msup><mml:mrow><mml:mi>X</mml:mi></mml:mrow><mml:mrow><mml:mi>−</mml:mi></mml:mrow></mml:msup></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mo>(</mml:mo><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant="normal">C</mml:mi><mml:mo>,</mml:mo><mml:mi mathvariant="normal"/><mml:mi mathvariant="normal">G</mml:mi><mml:mi mathvariant="normal">e</mml:mi><mml:mo>,</mml:mo><mml:mi mathvariant="normal"/><mml:mi mathvariant="normal">S</mml:mi><mml:mi mathvariant="normal">n</mml:mi><mml:mo>,</mml:mo><mml:mi mathvariant="normal"/><mml:mi mathvariant="normal">Pb</mml:mi><mml:mo>)</mml:mo></mml:math>
resolves10.1103/PhysRevLett.63.2834
Nonjellium-to-jellium transition in aluminum cluster polarizabilities
resolves10.1063/1.451948
Collision induced dissociation of metal cluster ions: Bare aluminum clusters, Al+<i>n</i> (<i>n</i>=3–26)
resolves10.1063/1.453221
Collision induced dissociation of aluminum cluster ions with chemisorbed oxygen, Al<i>n</i>O+<i>m</i> (<i>n</i>=3–26, <i>m</i>=1,2): Influence of electronic structure on stability
resolves10.1063/1.456961
Photodissociation kinetics of aluminum cluster ions: Determination of cluster dissociation energies
resolves10.1016/0009-2614(89)85004-3
Abundance distributions and dissociations of sputtered aluminum, gallium, and indium cluster ions
resolves10.1063/1.474374
Unimolecular dissociation of trivalent metal cluster ions: The size evolution of metallic bonding
resolves10.1063/1.451157
The reactions of mass selected aluminum cluster ions, Al+<i>n</i> (<i>n</i>=4–25), with oxygen
resolves10.1063/1.453547
A detailed study of the reactions between size selected aluminum cluster ions, Al+<i>n</i> (<i>n</i>=3–26), and oxygen
resolves10.1016/0009-2614(88)87160-4
Activation barriers for chemisorption of deuterium on aluminum cluster ions: Influence of oxygen preadsorption
resolves10.1021/ja00209a011
Chemisorption on size-selected metal clusters: activation barriers and chemical reactions for deuterium on aluminum cluster ions
resolves10.1063/1.456988
Thermal metal cluster anion reactions: Behavior of aluminum clusters with oxygen
resolves10.1063/1.453147
Small Al clusters. II. Structure and binding in Al<i>n</i> (<i>n</i>=2–6, 13)
resolves10.1103/PhysRevB.47.1567
First-principles local-orbital density-functional study of Al clusters
resolves10.1103/PhysRevB.60.R11297
Photoelectron spectra of aluminum cluster anions: Temperature effects and<i>ab initio</i>simulations
resolves10.1103/PhysRevB.60.2020
Self-consistent density-functional calculations of the geometries, electronic structures, and magnetic moments of Ni-Al clusters
resolves10.1063/1.479458
Evolution of the electronic structure and properties of neutral and charged aluminum clusters: A comprehensive analysis
resolves10.1063/1.480440
Ground state and vertical electron detachment energies of icosahedral and D5h Al13−
resolves10.1103/PhysRevB.75.195403
Density functional theory study of hydrogen adsorption on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>Al</mml:mi><mml:mn>12</mml:mn></mml:msub></mml:mrow></mml:math>cages
resolves10.1016/0038-1098(84)90592-1
Self-consistent calculation of the electronic structure of small jellium spheres
resolves10.1103/PhysRevLett.70.2078
Enhanced stability of magic clusters: A case study of icosahedral<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Al</mml:mi></mml:mrow><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><i>X</i>,<i>X</i>=B, Al, Ga, C, Si, Ge, Ti, As
resolves10.1103/PhysRevB.56.1091
Structure and stability of cluster-assembled solid Al<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow/><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>C(Si): A first-principles study
resolves10.1103/PhysRevB.57.4939
<i>Ab initio</i>molecular-dynamics studies of doped magic clusters and their interaction with atoms
resolves10.1103/PhysRevB.61.8541
Silicon-doped icosahedral, cuboctahedral, and decahedral clusters of aluminum
resolves10.1103/PhysRevB.63.193408
Real-space representation of electron localization and shell structure in jelliumlike clusters
resolves10.1103/PhysRevB.71.125422
Tunable optical properties of icosahedral, dodecahedral, and tetrahedral clusters
resolves10.1016/S0009-2614(02)01512-9
A theoretical study of isomerism in doped aluminum XAl12 clusters (X=B, Al, Ga, C, Si, Ge) with 40 valence electrons
resolves10.1016/S0009-2614(98)01428-6
Experimental verification of the high stability of Al13H: a building block of a new type of cluster material?
resolves10.1103/PhysRevB.65.045406
Magic behavior and bonding nature in hydrogenated aluminum clusters
resolves10.1063/1.1597673
Analysis of the bonding and reactivity of H and the Al13 cluster using density functional concepts
resolves10.1063/1.2244568
Structure and stability of Al13Hn (n=1–13) clusters: Exceptional stability of Al13H13
resolves10.1134/S003602360612014X
Theoretical study of aluminide clusters Al13X, Al13X−, and Al13X−2 (X=H, Hal, OH, NH2, CH3, and C6H5)
resolves10.1063/1.458452
An all-electron numerical method for solving the local density functional for polyatomic molecules
resolves10.1103/PhysRevB.45.13244
Accurate and simple analytic representation of the electron-gas correlation energy
resolves10.1103/PhysRevA.58.383
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Al</mml:mi></mml:mrow><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Al</mml:mi><mml:mi mathvariant="normal">@</mml:mi><mml:mi mathvariant="normal">Al</mml:mi></mml:mrow><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>clusters
resolves10.1063/1.1544731
G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry
resolves10.1021/jp065161p
Experimental and Theoretical Characterization of Aluminum-Based Binary Superatoms of Al<sub>12</sub>X and Their Cluster Salts
The 12 references without a DOI — listed, not checked
no DOI — not checkedMetal Clusters
no DOI — not checkedClusters of Atoms and Molecules: Theory, Experiment and Clusters of Atoms
no DOI — not checkedref22/cit22
no DOI — not checkedref40/cit40b
no DOI — not checkedref40/cit40c
no DOI — not checkedref40/cit40d
no DOI — not checkedDensity Functional Theory: A Tool for Chemistry
no DOI — not checkedGaussian 03
no DOI — not checkedWerner, H.J.; Knowles, P. J.; Lindh, R.; Schütz, M.; Celani, P.; Korona, T.; Manby, F. R.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.MOLPRO, version 2006.1; seehttp://www.molpro.net.
no DOI — not checkedIn a small number of systems where we were unable to obtain CCSD/6-31G(d,p) geometries, we have used the PBE/6-31G(d,p) geometry as an alternative.
no DOI — not checkedSince Al13is an open-shell structure, our calculated HOMO−LUMO gaps are strictly the difference in energy of the singly occupied orbital (SOMO) and the LUMO, i.e., the difference in energy of the SOMO and the lowest energy virtual α-orbital. Some authors have reported much lower values for the HOMO−LUMO gap of Al13which appear to correspond to the energy difference between the SOMO and the lowest energy virtual β-orbital.
no DOI — not checkedThe adiabatic electron affinity is the energy difference between the ground states of the anion and the neutral, while the vertical electron affinity is the energy difference between the anion and neutral in the neutral geometry. Alternatively, the vertical detachment energy of an anion is the difference in energy between the ground state of the anion and the energy of the neutral having the anionic geometry.
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