Theoretical modelling of steps and surface oxidation on CaF2(111)

被引：25

作者：

Puchina, AV ^{[1
]}

Puchin, VE ^{[1
]}

Huisinga, M ^{[1
]}

Bennewitz, R ^{[1
]}

Reichling, M ^{[1
]}

机构：

[1] Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany

来源：

SURFACE SCIENCE | 1998年 / 402卷 / 1-3期

关键词：

ab initio quantum chemical methods and calculations; calcium difluoride; low index single crystal surfaces; oxidation; stepped single crystal surfaces; surface electronic phenomena (work function; surface potential; surface states etc.); surface energy; surface structure; morphology; roughness; and topography;

D O I：

10.1016/S0039-6028(97)00950-3

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 atomic and electronic structure of several low index surfaces of CaF2 were calculated using the Hartree-Fock method, a slab model and the CRYSTAL-95 computer code. The calculated value of the (111) surface energy is 0.47 J m(-2). Two types of stepped surfaces have been considered, namely the (331) and (211) surface. These surfaces have 3.2 Angstrom high steps with different atomic configuration. The step energy was found to be different for these two types of steps. The structure of the CaF2(111)/CaO(111) interface was calculated using the same method. The O(2p) band of CaO was found 2.7 eV above the F(2p) band edge of CaF2. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：687 / 691

页数：5

共 13 条

[1] A CHEMICAL-STATE-DISCRIMINATED XPED STUDY ON STRUCTURE OF THIN CAO LAYER FORMED BY ELECTRON-BOMBARDMENT HEATING ON CAF2(111) [J].

AKITA, C ;

TOMIOKA, T ;

OWARI, M ;

MIZUIKE, A ;

NIHEI, Y .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS, 1990, 29 (10) :2106-2110

[2]

BENNEWITZ R, 1997, DEFECTS INSULATING M, P657

[3] ELASTIC-CONSTANTS AND ELECTRONIC-STRUCTURE OF FLUORITE (CAF2) - AN ABINITIO HARTREE-FOCK STUDY [J].

CATTI, M ;

DOVESI, R ;

PAVESE, A ;

SAUNDERS, VR .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1991, 3 (23) :4151-4164

[4]

DOVESI R, 1996, CRYSTAL95 USERS MANU

[5]

*ECOSS, ECOSS 17 C

[6] DIRECT MEASUREMENTS OF THE SURFACE ENERGIES OF CRYSTALS [J].

GILMAN, JJ .

JOURNAL OF APPLIED PHYSICS, 1960, 31 (12) :2208-2218

[7] RELAXATION AND DYNAMICS OF THE (111) SURFACES OF THE FLUORIDES CAF2 AND SRF2 [J].

JOCKISCH, A ;

SCHRODER, U ;

DEWETTE, FW ;

KRESS, W .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1993, 5 (31) :5401-5410

[8] AB-INITIO HARTREE-FOCK CALCULATIONS OF CAO, VO, MNO AND NIO [J].

MACKRODT, WC ;

HARRISON, NM ;

SAUNDERS, VR ;

ALLAN, NL ;

TOWLER, MD ;

APRA, E ;

DOVESI, R .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1993, 68 (04) :653-666

[9] Laser-damage processes in cleaved and polished CaF2 at 248nm [J].

Reichling, M ;

Gogoll, S ;

Stenzel, E ;

Johansen, H ;

Huisinga, M ;

Matthias, E .

LASER-INDUCED DAMAGE IN OPTICAL MATERIALS: 1995: 27TH ANNUAL BOULDER DAMAGE SYMPOSIUM, PROCEEDINGS, 1996, 2714 :260-272

[10]

REICHLING M, IN PRESS LASER DESOR

← 1 2 →