Structure and magnetism of neutral and anionic palladium clusters

被引：193

作者：

Moseler, M ^{[1
]}

Häkkinen, H ^{[1
]}

Barnett, RN ^{[1
]}

Landman, U ^{[1
]}

机构：

[1] Georgia Inst Technol, Sch Phys, Atlanta, GA 30332 USA

来源：

PHYSICAL REVIEW LETTERS | 2001年 / 86卷 / 12期

关键词：

D O I：

10.1103/PhysRevLett.86.2545

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The properties of neutral and anionic Pd-N clusters were investigated with spin-density-functional calculations. The ground-state structures are three dimensional for N > 3 and they are magnetic with a spin triplet for 2 less than or equal to N less than or equal to 7 and a spin nonet for N = 13 neutral clusters. Structural and spin:isomers were determined and an anomalous increase of the magnetic moment with temperature is predicted for a Pd-7 ensemble. Vertical electron detachment and ionization energies were calculated and the former agrees well with measured values for Pd-N(-).

引用

收藏

页码：2545 / 2548

页数：4

相关论文

共 24 条

[11] A STUDY OF THE ELECTRONIC-STRUCTURES OF PD2- AND PD2 BY PHOTOELECTRON-SPECTROSCOPY [J].

HO, J ;

ERVIN, KM ;

POLAK, ML ;

GILLES, MK ;

LINEBERGER, WC .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (07) :4845-4853

[12] PHOTOELECTRON-SPECTROSCOPY OF METAL CLUSTER ANIONS - CUN-, AGN-, AND AUN- [J].

HO, J ;

ERVIN, KM ;

LINEBERGER, WC .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (10) :6987-7002

[13] PROOF THAT DELTA-E-DELTA-NI=EPSILON-I IN DENSITY-FUNCTIONAL THEORY [J].

JANAK, JF .

PHYSICAL REVIEW B, 1978, 18 (12) :7165-7168

[14]

Kittel C., 2018, Introduction to solid state physics, V8th

[15] RELATIVISTIC NORM-CONSERVING PSEUDOPOTENTIAL [J].

KLEINMAN, L .

PHYSICAL REVIEW B, 1980, 21 (06) :2630-2631

[16] MAGNETISM IN FCC RHODIUM AND PALLADIUM [J].

MORUZZI, VL ;

MARCUS, PM .

PHYSICAL REVIEW B, 1989, 39 (01) :471-474

[17] Modification of structural and chemisorption properties of small palladium clusters supported on the MgO(001) surface from density functional calculations [J].

Neyman, KM ;

Rösch, N ;

Pacchioni, G .

APPLIED CATALYSIS A-GENERAL, 2000, 191 (1-2) :3-13

[18]

Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865

[19] GIANT MAGNETIC-MOMENTS IN 4D CLUSTERS [J].

REDDY, BV ;

KHANNA, SN ;

DUNLAP, BI .

PHYSICAL REVIEW LETTERS, 1993, 70 (21) :3323-3326

[20] Binding energies of palladium carbonyl cluster anions:: Collision-induced dissociation of Pd3(CO)n- (n=0-6) [J].

Spasov, VA ;

Ervin, KM .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (13) :5344-5350