First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001) -: Comment

被引:31
作者
Illas, F
Pacchioni, G
Pelmenschikov, A
Pettersson, LGM
Dovesi, R
Pisani, C
Neyman, KM
Rösch, N [1 ]
机构
[1] Tech Univ Munich, Lehrstuhl Theoret Chem, D-85747 Garching, Germany
[2] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain
[3] Univ Milan, Ist Nazl Fis Mat, Dipartimento Sci Mat, I-20126 Milan, Italy
[4] Jackson State Univ, Dept Chem, Jackson, MS 39217 USA
[5] Univ Stockholm, S-11385 Stockholm, Sweden
[6] Univ Turin, Dipartimento Chim Inorgan Chim Fis & Chim Mat, I-10125 Turin, Italy
关键词
D O I
10.1016/S0009-2614(99)00410-8
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 interaction of CO on MgO has attracted much interest from theoretical and experimental researchers in recent years. All computational work agrees that at very low coverage, i.e, for isolated CO molecules, the bonding to the substrate is very weak, < 0.1 eV. This result is obtained only with explicitly correlated wavefunctions or with density functional methods that include gradient corrections. The local density approach used in a recent Letter by Chen et al, [Chem. Phys. Lett. 290 (1998) 255] is therefore inadequate to solve this problem, despite what is claimed by these authors, (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:202 / 204
页数:3
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