1ST-PRINCIPLES QUANTUM-MOLECULAR-DYNAMICS STUDY OF THE VIBRATIONS OF ICOSAHEDRAL C60

被引：123

作者：

ADAMS, GB ^{[1
]}

PAGE, JB ^{[1
]}

SANKEY, OF ^{[1
]}

SINHA, K ^{[1
]}

MENENDEZ, J ^{[1
]}

HUFFMAN, DR ^{[1
]}

机构：

[1] UNIV ARIZONA,DEPT PHYS,TUCSON,AZ 85721

来源：

PHYSICAL REVIEW B | 1991年 / 44卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.44.4052

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using first-principles real-space quantum-molecular dynamics, we compute the structure and normal modes of icosahedral C60. The many-electron ground-state energy and atomic forces are computed for each atomic configuration, and the results are used in molecular-dynamics calculations of the modes. We focus here on the 14 modes which are either first-order Raman active or infrared active, and we compare our calculated mode frequencies with experimental data. Using no free parameters, we compute the frequencies to between 4% and 16% of their measured values, depending on the mode.

引用

页码：4052 / 4055

页数：4

共 18 条

[1]

ADAMS GB, UNPUB

[2]

[Anonymous], 1987, COMPUTER SIMULATION, DOI DOI 10.2307/2938686

[3] THE VIBRATIONAL RAMAN-SPECTRA OF PURIFIED SOLID FILMS OF C-60 AND C-70 [J].