Electronic structure of small copper oxide clusters: From Cu2O to Cu2O4

被引：128

作者：

Wang, LS

Wu, HB

Desai, SR

Lou, L

机构：

[1] PACIFIC NW LAB, ENVIRONM MOL SCI LAB, RICHLAND, WA 99352 USA

[2] RICE UNIV, RICE QUANTUM INST, HOUSTON, TX 77251 USA

[3] RICE UNIV, DEPT CHEM, HOUSTON, TX 77251 USA

[4] RICE UNIV, DEPT PHYS, HOUSTON, TX 77251 USA

来源：

PHYSICAL REVIEW B | 1996年 / 53卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.53.8028

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study the electronic structure of copper oxide clusters, Cu2Ox (x=1-4), using anion photoelectron spectroscopy and density-functional calculations. The experiment is used to successfully guide a computational search for the cluster geometries. The predicted electron affinities at the obtained cluster structures reproduce exactly the trend observed experimentally. The definitive determination of the cluster structures enables a detailed analysis of the chemical bonding and electronic structure involving Cu atoms in different oxidation states exhibited by these clusters.

引用

页码：8028 / 8031

页数：4

共 26 条

[1] A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2547-2553

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

BECKE, AD .

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

[3] PHOTOEMISSION SPECTRA AND STRUCTURES OF SI CLUSTERS AT FINITE-TEMPERATURE [J].

BINGGELI, N ;

CHELIKOWSKY, JR .

PHYSICAL REVIEW LETTERS, 1995, 75 (03) :493-496

[4] MAGNETIC TIME-OF-FLIGHT PHOTOELECTRON SPECTROMETER FOR MASS-SELECTED NEGATIVE CLUSTER IONS [J].

CHESHNOVSKY, O ;

YANG, SH ;

PETTIETTE, CL ;

CRAYCRAFT, MJ ;

SMALLEY, RE .

REVIEW OF SCIENTIFIC INSTRUMENTS, 1987, 58 (11) :2131-2137

[5] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517

[6] COMPETITION BETWEEN PLANAR AND NONPLANAR STRUCTURE IN ALKALI HEXAMERS - THE EXAMPLE OF LI-6 [J].

DUGOURD, P ;

BLANC, J ;

BONACICKOUTECKY, V ;

BROYER, M ;

CHEVALEYRE, J ;

KOUTECKY, J ;

PITTNER, J ;

WOLF, JP ;

WOSTE, L .

PHYSICAL REVIEW LETTERS, 1991, 67 (19) :2638-2641

[7] SI3O4- - VIBRATIONALLY RESOLVED PHOTOELECTRON-SPECTRUM AND AB-INITIO CALCULATIONS [J].

FAN, JW ;

NICHOLAS, JB ;

PRICE, JM ;

COLSON, SD ;

WANG, LS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (19) :5417-5418

[8] FECN- AND FECNH- (N=3,4) - A PHOTOELECTRON SPECTROSCOPIC AND DENSITY-FUNCTIONAL STUDY [J].

FAN, JW ;

LOU, L ;

WANG, LS .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (07) :2701-2707

[9] COLLISION-INDUCED DISSOCIATION OF POSITIVE AND NEGATIVE COPPER-OXIDE CLUSTER IONS GENERATED BY DIRECT LASER DESORPTION IONIZATION OF COPPER-OXIDE [J].

GORD, JR ;

BEMISH, RJ ;

FREISER, BS .

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY AND ION PROCESSES, 1990, 102 :115-132

[10]

Henrich V. E. C. P. A., 1994, SURFACE SCI METAL OX

← 1 2 3 →