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title: "Electronic Structure, Spin Coupling and Hyperfine Properties of Nanoscale Molecular Magnets • CBPF Index"
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**Physics Note****Published**

# **Electronic Structure, Spin Coupling and Hyperfine Properties of Nanoscale Molecular Magnets**

**Z. Zeng; D. Guenzburger; D.E. Ellis**

1998

[**Download PDF **0.7 MB](https://index.cbpf.br/files/publicacao/6ad2a767639f62b11adbb4da/pdf) [**Contact owner**](mailto:apub@cbpf.br?subject=Electronic%20Structure%2C%20Spin%20Coupling%20and%20Hyperfine%20Properties%20of%20Nanoscale%20Molecular%20Magnets)

## **Publication details**

<dl>

<dt>Authors</dt>
<dd>Z. Zeng; D. Guenzburger; D.E. Ellis</dd>

<dt>Type</dt>
<dd>Physics Note</dd>

<dt>Status</dt>
<dd>Published</dd>

<dt>Publication date</dt>
<dd>1998</dd>

<dt>Description</dt>
<dd>First-principles self-consistent spin-polarized electronic structure calculations were per- formed for the nanoscale magnetic molecules &lt;math&gt;Mn_{12}O_{12}(CH3COO)_{16}(H_2O)_{4}\,\!&lt;/math&gt; and &lt;math&gt;Fe_{11}O_6(OH)_6(O_2CPh)_{15}\,\!&lt;/math&gt;. The numerical Discrete Variational method was employed, within Density Functional theory. Charges and magnetic moments were obtained for the atoms, as well as Density of States diagrams, and charge and spin density maps. For &lt;math&gt;Mn_{12}O_{12}(CH_3COO)_{16}(H_2O)_4\,\!&lt;/math&gt;, values of the Heisenberg exchange parameters J were derived from the calculations; Mössbauer hyperfine parameters were calculated for &lt;math&gt;Fe_{11}O_6(OH)_6(O_2CPh)_{15}\,\!&lt;/math&gt; and compared to reported experimental values.</dd>

<dt>Year</dt>
<dd>1998</dd>

<dt>Number</dt>
<dd>CBPF-NF-056/98</dd>

<dt>Linked to a thesis</dt>
<dd>No</dd>

<dt>Linked to a grant</dt>
<dd>No</dd>

</dl>

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