MODIFICATION OF PHONON SPECTRAL DENSITIES OF THE (001) COPPER SURFACE DUE TO COPPER ADATOMS BY MOLECULAR-DYNAMICS SIMULATION

被引：39

作者：

PAPANICOLAOU, NI

LAGARIS, IE

EVANGELAKIS, GA

机构：

[1] UNIV IOANNINA,DEPT PHYS,GR-45110 IOANNINA,GREECE

[2] UNIV IOANNINA,DEPT COMP SCI,GR-45110 IOANNINA,GREECE

来源：

SURFACE SCIENCE | 1995年 / 337卷 / 1-2期

关键词：

ADATOMS; COPPER; MOLECULAR DYNAMICS SIMULATION; PHONONS; VIBRATIONS OF ADSORBED ATOMS;

D O I：

10.1016/0039-6028(95)00638-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Phonon spectral densities of the (001) copper surface containing copper adatoms have been calculated at various temperatures using molecular dynamics simulation. The results reveal that the presence of adatoms is manifested mainly by the appearance of new dispersionless peaks which are broadened and shifted to lower energies as the temperature increases. The existent experimental results, as well as lattice dynamics, ab initio calculations and other simulations in the case of a clean surface, are in good agreement with our predictions.

引用

页码：L819 / L824

页数：6

共 26 条

[1] CALCULATION OF QUANTITIES DEPENDING ON VIBRATIONAL CRYSTAL MODES - FREQUENCY SPECTRUM SPECTRAL DENSITY OF SURFACE ATOMS AND MEAN CORRELATED DISPLACEMENTS [J].