How many metal atoms are needed to dehydrogenate an ethylene molecule on metal clusters?: Correlation between reactivity and electronic structures of Fen+, Con+, and Nin+

2006 ◽  
Vol 125 (13) ◽  
pp. 133404 ◽  
Author(s):  
Masahiko Ichihashi ◽  
Tetsu Hanmura ◽  
Tamotsu Kondow
Keyword(s):  
Electronic Structures ◽  
Metal Clusters ◽  
Ethylene Molecule ◽  
Metal Atoms

scholarly journals Atoms in Highly Symmetric Environments: H in Rhodium and Cobalt Cages, H in an Octahedral Hole in MgO, and Metal Atoms Ca-Zn in C20 Fullerenes

Symmetry ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1281
Author(s):  
Zikri Altun ◽  
Erdi Ata Bleda ◽  
Carl Trindle
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Coordination Number ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Atoms ◽  
Tetragonal Pyramidal ◽  
Non Covalent Interactions ◽  
Covalent Interactions

An atom trapped in a crystal vacancy, a metal cage, or a fullerene might have many immediate neighbors. Then, the familiar concept of valency or even coordination number seems inadequate to describe the environment of that atom. This difficulty in terminology is illustrated here by four systems: H atoms in tetragonal-pyramidal rhodium cages, H atom in an octahedral cobalt cage, H atom in a MgO octahedral hole, and metal atoms in C20 fullerenes. Density functional theory defines structure and energetics for the systems. Interactions of the atom with its container are characterized by the quantum theory of atoms in molecules (QTAIM) and the theory of non-covalent interactions (NCI). We establish that H atoms in H2Rh13(CO)243− trianion cannot be considered pentavalent, H atom in HCo6(CO)151− anion cannot be considered hexavalent, and H atom in MgO cannot be considered hexavalent. Instead, one should consider the H atom to be set in an environmental field defined by its 5, 6, and 6 neighbors; with interactions described by QTAIM. This point is further illustrated by the electronic structures and QTAIM parameters of M@C20, M=Ca to Zn. The analysis describes the systematic deformation and restoration of the symmetric fullerene in that series.

ELECTRON–PHONON INTERACTION AND ELECTRONIC STRUCTURE OF SMALL METAL CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 489-492 ◽  
Author(s):  
JIJUN ZHAO ◽  
XIAOSHUANG CHEN ◽  
FENGQI LIU ◽  
GUANGHOU WANG
Keyword(s):  
Electronic Structures ◽  
Metal Clusters ◽  
Energy Levels ◽  
Iteration Process ◽  
Coupling Constant ◽  
Phonon Interaction ◽  
Electron Phonon Interaction ◽  
Size Dependent ◽  
Electron Phonon Coupling ◽  
Valence Electrons

The Su–Schrieffer–Heeger (SSH) Hamiltonian has been extended to study the electron–phonon interaction and the electronic structures of the alkali-like metal clusters. The eigen-energy levels of s valence electrons are obtained from a Hückel-like Hamiltonian including the correction of the electron–phonon interaction in the hopping integral, which is proportional to the variable of bond length. The self-consistent equations for electrons and phonons are solved adiabatically through an iteration process. The energy-level structures of an octahedral Cu6 cluster are calculated with variable electron–phonon coupling constant λ to investigate the influence of electron–phonon interaction on the lattice distortion and electronic structures of metal clusters. The size-dependent ionization potential for small Cun clusters are calculated and compared with the experimental results.

Electronic structures, magnetic properties and band alignments of 3d transition metal atoms doped monolayer MoS2

2018 ◽  
Vol 382 (2-3) ◽  
pp. 111-115 ◽  
Author(s):  
Maokun Wu ◽  
Xiaolong Yao ◽  
Yuan Hao ◽  
Hong Dong ◽  
Yahui Cheng ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Electronic Structures ◽  
Monolayer Mos2 ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Band Alignments
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