FIRST-PRINCIPLES MOLECULAR-DYNAMICS STUDY OF SURFACE VIBRATIONS AND VIBRATIONAL-MODE COUPLING ON THE H/SI(111)1X1 SURFACE

被引：16

作者：

GAI, HD ^{[1
]}

VOTH, GA ^{[1
]}

机构：

[1] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19104

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 02期

关键词：

D O I：

10.1063/1.467729

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：

The vibrational dynamics of hydrogen on the H/Si(111)1X1 surface are studied using the first principles Car-Parrinello molecular dynamics method. The calculated frequencies of the surface vibrations are found to be in good agreement with experimental results. The combination band spectra indicate there are anharmonic couplings between the Si-H stretching mode and other lower frequency silicon surface phonon modes.

引用

页码：1734 / 1737

页数：4

共 22 条

[1] HYDROGEN-INDUCED DERECONSTRUCTION OF SI(111)2 X-1 FROM 1ST-PRINCIPLES MOLECULAR-DYNAMICS [J].

ANCILOTTO, F ;

SELLONI, A .

PHYSICAL REVIEW LETTERS, 1992, 68 (17) :2640-2643

[2] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].

BACHELET, GB ;

HAMANN, DR ;

SCHLUTER, M .

PHYSICAL REVIEW B, 1982, 26 (08) :4199-4228

[3] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[4] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[5] ELECTRON-ENERGY-LOSS CHARACTERIZATION OF THE H-TERMINATED SI(111) AND SI(100) SURFACES OBTAINED BY ETCHING IN NH4F [J].

DUMAS, P ;

CHABAL, YJ .

CHEMICAL PHYSICS LETTERS, 1991, 181 (06) :537-543

[6] COUPLING OF AN ADSORBATE VIBRATION TO A SUBSTRATE SURFACE PHONON - H ON SI(111) [J].

DUMAS, P ;

CHABAL, YJ ;

HIGASHI, GS .

PHYSICAL REVIEW LETTERS, 1990, 65 (09) :1124-1127

[7] ELECTRON-ENERGY LOSS SPECTROSCOPY OF H-TERMINATED SI(111) AND SI(100) PREPARED BY CHEMICAL ETCHING [J].

DUMAS, P ;

CHABAL, YJ .

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, 1992, 10 (04) :2160-2165

[8] VIBRATIONAL-ENERGY RELAXATION OF SI-H STRETCHING MODES ON THE H/SI(111)1X1 SURFACE [J].

GAI, HD ;

VOTH, GA .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (01) :740-743

[9] 2-PHONON BOUND-STATE FOR THE HYDROGEN VIBRATION ON THE H/SI(111) SURFACE [J].

GUYOTSIONNEST, P .

PHYSICAL REVIEW LETTERS, 1991, 67 (17) :2323-2326

[10] COHERENT PROCESSES AT SURFACES - FREE-INDUCTION DECAY AND PHOTON-ECHO OF THE SI-H STRETCHING VIBRATION FOR H/SI(111) [J].

GUYOTSIONNEST, P .

PHYSICAL REVIEW LETTERS, 1991, 66 (11) :1489-1492

← 1 2 3 →