Structural identification of metcars

被引：41

作者：

Gueorguiev, GK ^{[1
]}

Pacheco, JM

机构：

[1] Univ Coimbra, Dept Fis, P-3004516 Coimbra, Portugal

[2] Univ Lisbon, Dept Fis, Complexo Interdisciplinar, P-1649003 Lisbon, Portugal

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 88卷 / 11期

关键词：

D O I：

10.1103/PhysRevLett.88.115504

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The ground-state structure of the metcar Ti8C12 is investigated using first-principles computer simulations. Comparison with recent experimental data on the vibrational spectrum of gas phase Ti8C12 allows one to identify the geometrical structure of the clusters studied in the experiment. The present combination of predictive first-principles computer simulations and detailed experimental measurements of the vibrational spectra of clusters offers the first viable tool for structural identification of cluster shapes.

引用

页码：4 / 115504

页数：4

共 18 条

[1]

[Anonymous], [No title captured], DOI DOI 10.1016/0021-9991(92)90277-6

[2] Vibrational frequencies and intensities of small molecules: All-electron, pseudopotential, and mixed-potential methodologies [J].