Competition between vibrational excitation and dissociation in collisions of H-2 with Cu(100)

被引：53

作者：

Kroes, GJ ^{[1
]}

Wiesenekker, G ^{[1
]}

Baerends, EJ ^{[1
]}

Mowrey, RC ^{[1
]}

机构：

[1] USN, RES LAB, THEORET CHEM SECT, WASHINGTON, DC 20375 USA

来源：

PHYSICAL REVIEW B | 1996年 / 53卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.53.10397

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A four-dimensional dynamics study was performed on vibrational excitation and dissociation of H-2 in collisions with Cu(100). The potential-energy surface was taken from density-functional calculations. Large probabilities for vibrational excitation (> 10%) are obtained. Two-dimensional fixed-site calculations show that the vibrational excitation is due to impacts on the top site. Impacts on the bridge acid hollow sites are more efficient in causing dissociation.

引用

页码：10397 / 10401

页数：5

共 31 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[2] DISSOCIATION THRESHOLDS AND THE VIBRATIONAL-EXCITATION PROCESS IN THE SCATTERING OF H-2 [J].

DARLING, GR ;

HOLLOWAY, S .

SURFACE SCIENCE, 1994, 307 :153-158

[3] TRANSLATION-TO-VIBRATIONAL EXCITATION IN THE DISSOCIATIVE ADSORPTION OF D2 [J].

DARLING, GR ;

HOLLOWAY, S .

JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (01) :734-736

[4] SURFACE-TEMPERATURE EFFECTS IN THE DISSOCIATIVE ADSORPTION OF D-2/CU(111) REVISITED (VOL 321, PG L189, 1994) [J].

DARLING, GR ;

HOLLOWAY, S .

SURFACE SCIENCE, 1995, 336 (03) :L771-L771

[5] SURFACE-TEMPERATURE EFFECTS IN THE DISSOCIATIVE ADSORPTION OF D-2/CU(111) REVISITED [J].

DARLING, GR ;

HOLLOWAY, S .

SURFACE SCIENCE, 1994, 321 (03) :L189-L194

[6] VIBRATIONAL-EXCITATION IN MOLECULE-SURFACE COLLISIONS DUE TO TEMPORARY NEGATIVE MOLECULAR ION FORMATION [J].

GADZUK, JW .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (12) :6341-6348

[7] SURVIVAL PROBABILITY OF H-2 (UPSILON=1, J=1) SCATTERED FROM CU(110) [J].

GOSTEIN, M ;

PARHIKHTEH, H ;

SITZ, GO .

PHYSICAL REVIEW LETTERS, 1995, 75 (02) :342-345

[8] HIGH-DIMENSIONAL QUANTUM DYNAMICS OF ADSORPTION AND DESORPTION OF H-2 AT CU(111) [J].

GROSS, A ;

HAMMER, B ;

SCHEFFLER, M ;

BRENIG, W .

PHYSICAL REVIEW LETTERS, 1994, 73 (23) :3121-3124

[9] THE INFLUENCE OF POTENTIAL-ENERGY SURFACE TOPOLOGIES ON THE DISSOCIATION OF H-2 [J].

HALSTEAD, D ;

HOLLOWAY, S .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (04) :2859-2870

[10] MULTIDIMENSIONAL POTENTIAL-ENERGY SURFACE FOR H-2 DISSOCIATION OVER CU(111) [J].

HAMMER, B ;

SCHEFFLER, M ;

JACOBSEN, KW ;

NORSKOV, JK .

PHYSICAL REVIEW LETTERS, 1994, 73 (10) :1400-1403

← 1 2 3 4 →