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Theoretical predictions of trends in spectroscopic properties of gold containing dimers of the 6p and 7p elements and their adsorption on gold
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10.1063/1.3476470
/content/aip/journal/jcp/133/10/10.1063/1.3476470
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/10/10.1063/1.3476470

Figures

Image of FIG. 1.
FIG. 1.

energies of the valence electrons of the 6p and 7p elements and those of Cn (the AO) and Hg (the 6s AO). The solid line connects the highest occupied AOs. The valence AOs of gold are also given for comparison.

Image of FIG. 2.
FIG. 2.

Calculated dissociation energies of MAu and (M are elements Hg/Cn through Rn/118). Filled and open squares are and of the 6p elements, respectively, while filled and open rhomboids are and of the 7p elements, respectively.

Image of FIG. 3.
FIG. 3.

The MO formation in (a) BiAu and (b) 115Au.

Image of FIG. 4.
FIG. 4.

MO energies as a function of the interatomic distance in (a) BiAu and (b) 115Au. The atomic asymptotics are given for MO labels.

Image of FIG. 5.
FIG. 5.

MO levels of (a) RnAu and (b) 118Au.

Image of FIG. 6.
FIG. 6.

Calculated bond lengths of MAu (rhomboids are seventh row elements Cn through element 118; squares are Hg through Rn).

Image of FIG. 7.
FIG. 7.

Vibrational frequencies of MAu, where Hg/Cn through Rn/118 (rhomboids are seventh row elements Cn through element 118; squares are Hg through Rn).

Image of FIG. 8.
FIG. 8.

Effective charges of MAu, where Hg/Cn through Rn/118 (rhomboids are seventh row elements Cn through element 118; squares are Hg through Rn).

Image of FIG. 9.
FIG. 9.

Binding energies of M–Au: calculated here dissociation energies of MAu, where through Rn (filled squares) and through element 118 (filled rhomboids); measured of Hg through At on gold (open squares) (Refs. 38–41); of Cn (measured, Ref. 10) and predicted ones for elements 113 and 114 (open triangles) (Ref. 19); calculated via semiempirical models for Hg through Po (crosses) and similar predictions for elements Cn through 116 (stars) (Ref. 36).

Image of FIG. 10.
FIG. 10.

Calculated dissociation energies of MAu (squares, this work) and (triangles, Ref. 14), as well as formation enthalpies of the group 15 elements (Ref. 42) (stars; the point for element 115 is an extrapolation, see Ref. 14) and semiempirical on gold for Bi and element 115 (circles) (Ref. 36).

Image of FIG. 11.
FIG. 11.

Measured (Ref. 42) [rhomboids; 144.5 kJ/mol for Po (Ref. 43), see discussions in Ref. 14] and on gold (squares; 97.4 kJ/mol for Hg, 240 kJ/mol for Tl, 234 kJ/mol for Pb, 216 kJ/mol for Bi, 224 kJ/mol for Po, and 107 kJ/mol for At) (Refs. 37–40).

Image of FIG. 12.
FIG. 12.

Measured of Hg through At of the sixth row on gold (Refs. 37–40) and (Ref. 42) of their macroamounts. No linear correlation is observed. (See the data in Fig. 11).

Tables

Generic image for table
Table I.

Binding energies (in eV), vibrational frequences (in ), and bond lengths (in ) of MAu (M are elements Hg/Cn through Rn/118).

Generic image for table
Table II.

The MO composition (Mulliken gross population) of BiAu and 115Au.

Generic image for table
Table III.

Effective charges of MAu (M are elements Hg/Cn through Rn/118) ( is, respectively, negative).

Generic image for table
Table IV.

Binding energies (in eV), vibrational frequencies (in ), and bond lengths (in ) of group 15 MAu.

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/content/aip/journal/jcp/133/10/10.1063/1.3476470
2010-09-10
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical predictions of trends in spectroscopic properties of gold containing dimers of the 6p and 7p elements and their adsorption on gold
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/10/10.1063/1.3476470
10.1063/1.3476470
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