First-principles step- and kink-formation energies on Cu(111)

被引：46

作者：

Feibelman, PJ ^{[1
]}

机构：

[1] Sandia Natl Labs, Albuquerque, NM 87185 USA

来源：

PHYSICAL REVIEW B | 1999年 / 60卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.60.11118

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In rough agreement with experimental values derived from Cu-island shapes vs temperature, ab initio calculations yield formation energies of 0.27 and 0.26 eV/step-edge atom for (100)- and (111)-microfacet steps on Cu(111), and 0.09 and 0.12 eV per kink in those steps. Comparison to ab initio results for Al and Pt shows that as a rule, the average formation energy of straight steps on a close-packed metal surface equals similar to 7% of the metal's cohesive energy. [S0163-1829(99)04639-1].

引用

收藏

页码：11118 / 11122

页数：5

相关论文

共 28 条

[11] DIFFUSION OF CN ON CU SURFACES [J].

KARIMI, M ;

TOMKOWSKI, T ;

VIDALI, G ;

BIHAM, O .

PHYSICAL REVIEW B, 1995, 52 (07) :5364-5374

[12]

KITTEL C, 1906, INTRO SOLID STATE PH, P74

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

KOHN, W ;

SHAM, LJ .

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

[14] AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1994, 49 (20) :14251-14269

[15] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

[16] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[17] NORM-CONSERVING AND ULTRASOFT PSEUDOPOTENTIALS FOR FIRST-ROW AND TRANSITION-ELEMENTS [J].

KRESSE, G ;

HAFNER, J .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1994, 6 (40) :8245-8257

[18]

Kresse G., 1996, PHYS REV B, V54, P11169, DOI [DOI 10.1103/PHYSREVB.54.11169, 10.1103/PhysRevB.54.11169]

[19] CAR-PARRINELLO MOLECULAR-DYNAMICS WITH VANDERBILT ULTRASOFT PSEUDOPOTENTIALS [J].

LAASONEN, K ;

PASQUARELLO, A ;

CAR, R ;

LEE, C ;

VANDERBLIT, D .

PHYSICAL REVIEW B, 1993, 47 (16) :10142-10153

[20] HIGH-PRECISION SAMPLING FOR BRILLOUIN-ZONE INTEGRATION IN METALS [J].

METHFESSEL, M ;

PAXTON, AT .

PHYSICAL REVIEW B, 1989, 40 (06) :3616-3621