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A density-functional study of the structural, electronic, magnetic, and vibrational properties of metallocarbohedrynes
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10.1063/1.2055181
/content/aip/journal/jcp/123/15/10.1063/1.2055181
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/15/10.1063/1.2055181

Figures

Image of FIG. 1.
FIG. 1.

The figure shows the different metallocarbohedryne structures [Ref. 17(a)]. For demonstration, we specify the unit rotated in the figure to obtain one isomer from the other. The energy differences between the different structures are given in the text. The number at each vertex of the cube is the coordination number of the Ti atom and represents the sum of the carbons facing the Ti atom located at each vertex. If the unit is diagonally facing the Ti atom at the vertex, then it is counted as two. If one carbon from the unit is bonded to the Ti at the vertex, then it is counted as one.

Image of FIG. 2.
FIG. 2.

The plot shows the total electronic density of states of the metallocarbohedryne structures. The vertical dotted line denotes the Fermi level for the different structures. The respective HOMO-LUMO gap in eV is shown on the right side of the eDOS plot of each structure.

Image of FIG. 3.
FIG. 3.

The plot shows the partial density of states of the Ti and C atoms in the structure. The Fermi level is denoted by the vertical dotted line at 0 eV.

Image of FIG. 4.
FIG. 4.

The plot shows the partial density of states of the Ti and C atoms in the structure. The Fermi level is denoted by the vertical dotted line at 0 eV.

Image of FIG. 5.
FIG. 5.

The plot is an expansion of the total electronic density of states of the and structures close to the Fermi level. The dashed lines mark the Fermi level for both structures.

Image of FIG. 6.
FIG. 6.

The plot is a depiction of the charge-density isosurfaces of the different metallocarbohedryne structures in two different perspectives.

Image of FIG. 7.
FIG. 7.

The plot is a depiction of the spin-polarization isosurfaces of the , , and structures in two different perspectives.

Image of FIG. 8.
FIG. 8.

The plot shows the vibrational spectra of the different metallocarbohedrynes arranged in ascending order of their cohesive energies.

Image of FIG. 9.
FIG. 9.

The plot shows the vibrational spectra of the structure calculated from the MD simulations at 300 and 100 K.

Image of FIG. 10.
FIG. 10.

The plot shows the vibrational spectra of the structure calculated from the MD simulations at 300 and 100 K.

Tables

Generic image for table
Table I.

The cohesive and relative energies of the different metallocarbohedryne structures are shown, with the structures arranged in ascending order by their respective energies. The table shows the symmetry group recognized by VASP, magnetic moment, Fermi energy, and the HOMO-LUMO gap for the different metallocarbohedryne structures.

Generic image for table
Table II.

Interatomic distances (Å) approximated to the third decimal place, for the different metallocarbohedryne structures are given in the table. C–C denotes the distance between the two carbon atoms in the unit. denotes the distance between two Ti atoms, one with coordination number and the other with coordination number (where and are integers from 3 to 6, can be equal or different from ). denotes the bond length between a carbon atom and Ti atom of coordination number .

Generic image for table
Table III.

The harmonic-vibrational frequencies in of the carbon dimers and the Ti–C bonds are shown in the table. The frequencies are calculated using the frozen-vibration method.

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/content/aip/journal/jcp/123/15/10.1063/1.2055181
2005-10-19
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A density-functional study of the structural, electronic, magnetic, and vibrational properties of Ti8C12 metallocarbohedrynes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/15/10.1063/1.2055181
10.1063/1.2055181
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