Relationship between ionization potential, polarizability, and softness: A case study of lithium and sodium metal clusters

被引：93

作者：

Chandrakumar, KRS ^{[1
]}

Ghanty, TK ^{[1
]}

Ghosh, SK ^{[1
]}

机构：

[1] Bhabha Atom Res Ctr, Radiat Chem & Chem Dynam Div, Chem Grp, Theoret Chem Sect, Bombay 400085, Maharashtra, India

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2004年 / 108卷 / 32期

关键词：

D O I：

10.1021/jp048522e

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 properties of the alkali metal clusters have been investigated by using ab initio electronic structure calculations, with special reference to their structural evolution and the size dependence of several reactivity descriptors, such as ionization potential, electron affinity, polarizability, chemical potential, hardness, softness, etc. Also shown is a good inverse correlation between the dipole polarizability and the ionization potential of the neutral clusters. Similarly, the softness parameter has also been shown to correlate strongly with the dipole polarizability of the clusters. The present work thus will have some important implications in the calculation of polarizability of metal clusters in terms of the corresponding ionization potentials directly.

引用

页码：6661 / 6666

页数：6

共 60 条

[1] Perspectives on the physical chemistry of semiconductor nanocrystals [J].

Alivisatos, AP .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (31) :13226-13239

[2]

Alonso J. A., 1993, STRUCT BOND, V80, P229

[3] The impact of nanoscience on heterogeneous catalysis [J].

Bell, AT .

SCIENCE, 2003, 299 (5613) :1688-1691

[4] Measurement of static electric dipole polarizabilities of lithium clusters: Consistency with measured dynamic polarizabilities [J].

Benichou, E ;

Antoine, R ;

Rayane, D ;

Vezin, B ;

Dalby, FW ;

Dugourd, P ;

Broyer, M ;

Ristori, C ;

Chandezon, F ;

Huber, BA ;

Rocco, JC ;

Blundell, SA ;

Guet, C .

PHYSICAL REVIEW A, 1999, 59 (01) :R1-R4

[5] Experimental and theoretical investigations of ionization potentials and structures of mixed sodium lithium clusters [J].

Benichou, E ;

Allouche, AR ;

Aubert-Frecon, M ;

Antoine, R ;

Broyer, M ;

Dugourd, P ;

Rayane, D .

CHEMICAL PHYSICS LETTERS, 1998, 290 (1-3) :171-179

[6] ABINITIO CI STUDY OF THE ELECTRONIC-STRUCTURE AND GEOMETRY OF NEUTRAL AND CATIONIC HYDROGENATED LITHIUM CLUSTERS - PREDICTIONS AND INTERPRETATION OF MEASURED PROPERTIES [J].

BONACICKOUTECKY, V ;

GAUS, J ;

GUEST, MF ;

CESPIVA, L ;

KOUTECKY, J .

CHEMICAL PHYSICS LETTERS, 1993, 206 (5-6) :528-539

[7] THE PHYSICS OF SIMPLE METAL-CLUSTERS - SELF-CONSISTENT JELLIUM MODEL AND SEMICLASSICAL APPROACHES [J].

BRACK, M .

REVIEWS OF MODERN PHYSICS, 1993, 65 (03) :677-732

[8] Static dipole polarizability and binding energy of sodium clusters Nan (n=1-10):: A critical assessment of all-electron based post Hartree-Fock and density functional methods [J].

Chandrakumar, KRS ;

Ghanty, TK ;

Ghosh, SK .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (14) :6487-6494

[9] Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability:: DFT and ab initio SCF studies [J].

Chattaraj, PK ;

Fuentealba, P ;

Gómez, B ;

Contreras, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (02) :348-351

[10] HSAB PRINCIPLE [J].

CHATTARAJ, PK ;

LEE, H ;

PARR, RG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (05) :1855-1856

← 1 2 3 4 5 6 →