ANHARMONICITY OF THE HYDROGEN-CARBON STRETCH MODE ON DIAMOND (111)-1X1

被引：27

作者：

ZHU, XJ ^{[1
]}

LOUIE, SG ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY, LAWRENCE BERKELEY LAB, DIV MAT SCI, BERKELEY, CA 94720 USA

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.45.3940

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and vibrational properties of the hydrogen-capped diamond (111)-1 x 1 surface are calculated using a first-principles total-energy approach. The stretching vibration of the hydrogen-carbon bond on the surface and, in particular, its anharmonicity are investigated. The calculated stretch-mode frequency is in agreement with experimental results from sum-frequency generation measurements to within 2.5%. The frequency shift arising from the anharmonicity, i.e., the difference between the overtone frequency and twice the fundamental frequency, is predicted to be 0.014 eV or 113 cm-1. This rather large anharmonicity should make it possible to measure directly the overtone frequency by near-infrared absorption.

引用

页码：3940 / 3943

页数：4

共 23 条

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

CEPERLEY, DM ;

ALDER, BJ .

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

[2] INFRARED-ABSORPTION IN A-SI-H - 1ST OBSERVATION OF GASEOUS MOLECULAR H-2 AND SI-H OVERTONE [J].

CHABAL, YJ ;

PATEL, CKN .

PHYSICAL REVIEW LETTERS, 1984, 53 (02) :210-213

[3] VIBRATIONAL-SPECTRA OF HYDROGEN ON DIAMOND C(111)-(1X1) [J].

CHIN, RP ;

HUANG, JY ;

SHEN, YR ;

CHUANG, TJ ;

SEKI, H ;

BUCK, M .

PHYSICAL REVIEW B, 1992, 45 (03) :1522-1524

[4] 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

[5] LIFETIME OF AN ADSORBATE-SUBSTRATE VIBRATION - H ON SI(111) [J].

GUYOTSIONNEST, P ;

DUMAS, P ;

CHABAL, YJ ;

HIGASHI, GS .

PHYSICAL REVIEW LETTERS, 1990, 64 (18) :2156-2159

[6] THE ROLE OF HYDROGEN ON THE DIAMOND C(111)-(2X1) RECONSTRUCTION [J].

HAMZA, AV ;

KUBIAK, GD ;

STULEN, RH .

SURFACE SCIENCE, 1988, 206 (1-2) :L833-L844

[7] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[8] EVIDENCE OF QUANTUM MOTION OF HYDROGEN ON PD(111) IN HELIUM-DIFFRACTION DATA [J].

HSU, CH ;

LARSON, BE ;

ELBATANOUNY, M ;

WILLIS, CR ;

MARTINI, KM .

PHYSICAL REVIEW LETTERS, 1991, 66 (24) :3164-3167

[9] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[10]

LOUIE SG, 1985, ELECTRONIC STRUCTURE, P335

← 1 2 3 →