Small Pd clusters: A comparison of phenomenological and ab initio approaches

Jose Rogan; Griselda Garcia; Juan Alejandro Valdivia; W. Orellana; A. H. Romero; Ricardo Ramirez; Miguel Kiwi

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Small Pd clusters: A comparison of phenomenological and ab initio approaches

机译：小型Pd簇：现象学和从头算方法的比较

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The lowest-energy structures of small Pd clusters (2 ≤ N ≤ 13) are computed by means of available phenomenological many-body potentials and by ab initio methods. The lowest-energy configuration is found by means of a genetic algorithm search. Satisfactory agreement between the results of the several methods implemented is achieved. Of special interest is the fact that all phenomenological potentials yield the same symmetry group for the lowest-energy cluster geometries, which moreover are identical with ab initio results. This constitutes an indication that the most common many-body empirical potentials can be trusted to yield reliable results.

机译：小型Pd团簇（2≤N≤13）的最低能级结构是通过可用的现象学多体势和从头算的方法来计算的。通过遗传算法搜索找到最低能量配置。所实现的几种方法的结果之间令人满意的一致性。特别令人感兴趣的事实是，对于最低能级簇的几何形状，所有现象学潜力都产生相同的对称群，而且与从头算的结果相同。这表明可以相信最常见的多体经验潜力可以产生可靠的结果。

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《Physical review. B, Condensed Matter And Materials Physics》 |2005年第11期|p.115421.1-115421.5|共5页
作者
Jose Rogan; Griselda Garcia; Juan Alejandro Valdivia; W. Orellana; A. H. Romero; Ricardo Ramirez; Miguel Kiwi;
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作者单位

Departamento de Fisica, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago 1, Chile;

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正文语种 eng
中图分类固体物理学;
关键词
nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals; spectroscopy and geometrical structure of clusters; molecular dynamics calculations (car-parrinello) and other numerical simulations;

机译：纳米级材料：团簇;纳米颗粒;纳米管和纳米晶体;团簇的光谱学和几何结构;分子动力学计算（car-parrinello）和其他数值模拟;

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Small Pd clusters: A comparison of phenomenological and ab initio approaches

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