Photoelectron spectra of aluminum cluster anions:: Temperature effects and ab initio simulations

被引：318

作者：

Akola, J ^{[1
]}

Manninen, M

Häkkinen, H

Landman, U

Li, X

Wang, LS

机构：

[1] Univ Jyvaskyla, Dept Phys, FIN-40351 Jyvaskyla, Finland

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

[3] Washington State Univ, Dept Phys, Richland, WA 99352 USA

[4] Pacific NW Natl Lab, WR Wiley Environm Mol Sci Lab, Richland, WA 99352 USA

来源：

PHYSICAL REVIEW B | 1999年 / 60卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.60.R11297

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Photoelectron (PES) spectra from aluminum cluster anions, Al-n(-) (12 less than or equal to n less than or equal to 15), at various temperature regimes, were studied using ab initio molecular dynamics simulations and experimentally. The calculated PES spectra, obtained via shifting of the simulated electronic densities of states by the self-consistently determined values of the asymptotic exchange-correlation potential, agree well with the measured ones, allowing reliable structural assignments and theoretical estimation of the clusters' temperatures. [S0163-1829(99)51640-8].

引用

页码：11297 / 11300

页数：4

共 15 条

[1] Ionization potential of aluminum clusters [J].

Akola, J ;

Hakkinen, H ;

Manninen, M .

PHYSICAL REVIEW B, 1998, 58 (07) :3601-3604

[2]

AKOLA J, IN PRESS EURO PHYS D

[3] BORN-OPPENHEIMER MOLECULAR-DYNAMICS SIMULATIONS OF FINITE SYSTEMS - STRUCTURE AND DYNAMICS OF (H2O)2 [J].

BARNETT, RN ;

LANDMAN, U .

PHYSICAL REVIEW B, 1993, 48 (04) :2081-2097

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

BINGGELI, N ;

CHELIKOWSKY, JR .

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

[5] EFFECTIVE CORE POTENTIAL-CONFIGURATION INTERACTION STUDY OF ELECTRONIC-STRUCTURE AND GEOMETRY OF SMALL ANIONIC AG-N CLUSTERS - PREDICTIONS AND INTERPRETATION OF PHOTODETACHMENT SPECTRA [J].

BONACICKOUTECKY, V ;

CESPIVA, L ;

FANTUCCI, P ;

PITTNER, J ;

KOUTECKY, J .

JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (01) :490-506

[6] THEORETICAL INTERPRETATION OF THE PHOTOELECTRON DETACHMENT SPECTRA OF NA-2-5(-) AND OF THE ABSORPTION-SPECTRA OF NA3, NA4, AND NA8 CLUSTERS [J].

BONACICKOUTECKY, V ;

FANTUCCI, P ;

KOUTECKY, J .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (06) :3802-3825

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

JANAK, JF .

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

[8]

MANNINEN M, UNPUB

[9] ALKALI-HALIDE CLUSTERS AND MICRO-CRYSTALS [J].

MARTIN, TP .

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1983, 95 (03) :167-199

[10] Interpretation of photoelectron spectra in Cu-n(-) clusters including thermal and final-state effects: The case of Cu-7(-) [J].

Massobrio, C ;

Pasquarello, A ;

Car, R .

PHYSICAL REVIEW B, 1996, 54 (12) :8913-8918

← 1 2 →