QUANTUM-CHEMICAL MODELING OF CO PHYSISORBED AND CHEMISORBED ON A BERYLLIUM METAL-SURFACE

被引：4

作者：

AMOVILLI, C

BLAZEJ, M

MARCH, NH

机构：

[1] UNIV PISA, DIPARTIMENTO CHIM & CHIM IND, I-56126 PISA, ITALY

[2] UNIV OXFORD, DEPT THEORET CHEM, OXFORD OX1 3UB, ENGLAND

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 342卷

关键词：

D O I：

10.1016/0166-1280(95)90089-6

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：

Quantum-chemical modelling of physisorption and chemisorption of CO on a metal surface is used to: (i) modify the free-space interaction between parallel CO molecules to yield the lateral intermolecular interaction in the physisorbed regime outside the surface of a conducting material such as Be; (ii) describe the molecular aspects of CO bonded to a small number of Be atoms. For the chemisorption regime in (ii), a linear Be-CO complex is studied in both singlet and triplet states. The subsequent bonding of the complex with a Be-n-1 cluster is interpreted in terms of a mechanism involving such singlet and triplet configurations.

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页码：87 / 92

页数：6

相关论文

共 19 条

[1] CHARGING AND HYBRIDIZATION IN THE FINITE CLUSTER MODEL [J].

BAUSCHLICHER, CW ;

BAGUS, PS ;

NELIN, CJ .

CHEMICAL PHYSICS LETTERS, 1983, 98 (05) :439-443

[2] MIXED BASIS SET CALCULATIONS FOR ATOMIC-HYDROGEN ON BERYLLIUM(0001) [J].

BAUSCHLICHER, CW ;

BAGUS, PS .

CHEMICAL PHYSICS LETTERS, 1982, 90 (05) :355-358

[3] FIXATION OF NITROGEN AND CARBON-MONOXIDE BY BERYLLIUM-OXIDE - THEORETICAL INVESTIGATION OF THE STRUCTURES AND STABILITIES OF NNBEO, OCBEO, AND COBEO [J].

FRENKING, G ;

KOCH, W ;

COLLINS, JR .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1988, (17) :1147-1148

[4] PHYSICAL ASPECTS OF RELAXATION AND SHAKE-UP EFFECTS IN X-RAY PHOTOEMISSION SPECTROSCOPY AND CORE-]2-PI-STAR ABSORPTION-SPECTRA OF CO CHEMISORBED ON NI(111) [J].

GUMHALTER, B .

PHYSICAL REVIEW B, 1986, 33 (08) :5245-5253

[5] INDIRECT INTERACTIONS BETWEEN CO MOLECULES ON TRANSITION-METAL SURFACES AND THE INTERPRETATION OF THERMAL-DESORPTION EXPERIMENTS [J].

JOYCE, K ;

MARTINRODERO, A ;

FLORES, F ;

GROUT, PJ ;

MARCH, NH .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1987, 20 (22) :3381-3389

[6] STRUCTURES, STABILITIES, AND BONDING IN CBE2, C2BE, AND C2BE2 [J].

KOCH, W ;

FRENKING, G ;

GAUSS, J ;

CREMER, D ;

SAWARYN, A ;

SCHLEYER, PV .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (19) :5732-5737

[7] INTERACTION BETWEEN RARE-GAS ATOMS OUTSIDE METAL-SURFACES - ROLE OF PLASMA EXCITATIONS [J].

MAHANTY, J ;

MARCH, NH ;

PARANJAPE, BV .

APPLIED SURFACE SCIENCE, 1988, 33-4 :309-314

[8] CHEMICAL BONDS WELL OUTSIDE METAL-SURFACES [J].

MAHANTY, J ;

MARCH, NH .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1976, 9 (15) :2905-2909

[9] THERMAL-DESORPTION, INDIRECT LATERAL INTERACTIONS, AND THE 2-PI-STAR RESONANCE MODEL OF CO CHEMISORBED ON TRANSITION-METALS [J].

MARCH, NH .

PHYSICAL REVIEW B, 1989, 39 (02) :1385-1386

[10] ELECTRONIC STATES AND GEOMETRIES OF SMALL BE CLUSTERS [J].

MARINO, MM ;

ERMLER, WC .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (11) :6283-6294