Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)

被引：86

作者：

Carbogno, Christian ^{[1
]}

Behler, Joerg ^{[2
]}

Gross, Axel ^{[1
]}

Reuter, Karsten ^{[3
]}

机构：

[1] Univ Ulm, Inst Theoret Chem, D-89069 Ulm, Germany

[2] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

[3] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 101卷 / 09期

关键词：

D O I：

10.1103/PhysRevLett.101.096104

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We perform mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O(2) molecules at Al(111) will enable an unambiguous assessment of the role of spin-selection rules for the adsorption dynamics. At thermal energies we predict a sticking probability that is substantially less than unity, with the repelled molecules exhibiting characteristic kinetic, vibrational and rotational signatures arising from the nonadiabatic spin transition.

引用

收藏

页数：4

相关论文

共 18 条

[1] Dissociation of O2 at Al(111):: The role of spin selection rules -: art. no. 036104 [J].

Behler, J ;

Delley, B ;

Lorenz, S ;

Reuter, K ;

Scheffler, M .

PHYSICAL REVIEW LETTERS, 2005, 94 (03)

[2] Nonadiabatic potential-energy surfaces by constrained density-functional theory [J].

Behler, Joerg ;

Delley, Bernard ;

Reuter, Karsten ;

Scheffler, Matthias .

PHYSICAL REVIEW B, 2007, 75 (11)

[3] Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface [J].

Behler, Joerg ;

Reuter, Karsten ;

Scheffler, Matthias .

PHYSICAL REVIEW B, 2008, 77 (11)

[4] Representing molecule-surface interactions with symmetry-adapted neural networks [J].

Behler, Jorg ;

Lorenz, Sonke ;

Reuter, Karsten .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (01)

[5] SURFACE MIGRATION OF HOT ADATOMS IN THE COURSE OF DISSOCIATIVE CHEMISORPTION OF OXYGEN ON AL(111) [J].

BRUNE, H ;

WINTTERLIN, J ;

BEHM, RJ ;

ERTL, G .

PHYSICAL REVIEW LETTERS, 1992, 68 (05) :624-626

[6] Spin conservation accounts for aluminum cluster anion reactivity pattern with O2 [J].

Burgert, R. ;

Schnoeckel, H. ;

Grubisic, A. ;

Li, X. ;

Stokes, S. T. ;

Bowen, K. H. ;

Gantefor, G. F. ;

Kiran, B. ;

Jena, P. .

SCIENCE, 2008, 319 (5862) :438-442

[7] Ab initio investigation of the laser induced desorption of iodine from KI(100) [J].

Carbogno, C. ;

Gross, A. ;

Rohlfing, M. .

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2007, 88 (03) :579-586

[8]

CARBOGNO C, IN PRESS

[9] Nonadiabatic Car-Parrinello molecular dynamics [J].

Doltsinis, NL ;

Marx, D .

PHYSICAL REVIEW LETTERS, 2002, 88 (16) :4

[10] Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals [J].

Hammer, B ;

Hansen, LB ;

Norskov, JK .

PHYSICAL REVIEW B, 1999, 59 (11) :7413-7421