The role of quantum and thermal fluctuations upon properties of lithium clusters

Roger Rousseau, Dominik Marx

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

The impact of quantum effects and thermal fluctuations on properties of small lithium clusters, Li8 and Li20, is investigated at low temperatures with ab initio path integrals. The static optimized structures, i.e., the minima of the potential energy surface, are characterized by packings of multicenter bonded tetrahedral building blocks featuring short and long Li-Li bonds. Quantum effects at 10 K are found to be induced by zero-point motion, whereas tunneling turns out to be irrelevant. The simulations uncover that these quantum effects destroy the distinction between short and long chemical bonds, while preserving the overall structural shape of the clusters.

Original languageEnglish
Pages (from-to)5091-5101
Number of pages11
JournalJournal of Chemical Physics
Volume111
Issue number11
Publication statusPublished - Sep 15 1999

Fingerprint

Potential energy surfaces
Chemical bonds
Lithium
lithium
chemical bonds
Temperature
preserving
potential energy
Hot Temperature
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The role of quantum and thermal fluctuations upon properties of lithium clusters. / Rousseau, Roger; Marx, Dominik.

In: Journal of Chemical Physics, Vol. 111, No. 11, 15.09.1999, p. 5091-5101.

Research output: Contribution to journalArticle

@article{92cf3e175c6a4294bb5bb8b1b4ee457f,
title = "The role of quantum and thermal fluctuations upon properties of lithium clusters",
abstract = "The impact of quantum effects and thermal fluctuations on properties of small lithium clusters, Li8 and Li20, is investigated at low temperatures with ab initio path integrals. The static optimized structures, i.e., the minima of the potential energy surface, are characterized by packings of multicenter bonded tetrahedral building blocks featuring short and long Li-Li bonds. Quantum effects at 10 K are found to be induced by zero-point motion, whereas tunneling turns out to be irrelevant. The simulations uncover that these quantum effects destroy the distinction between short and long chemical bonds, while preserving the overall structural shape of the clusters.",
author = "Roger Rousseau and Dominik Marx",
year = "1999",
month = "9",
day = "15",
language = "English",
volume = "111",
pages = "5091--5101",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "11",

}

TY - JOUR

T1 - The role of quantum and thermal fluctuations upon properties of lithium clusters

AU - Rousseau, Roger

AU - Marx, Dominik

PY - 1999/9/15

Y1 - 1999/9/15

N2 - The impact of quantum effects and thermal fluctuations on properties of small lithium clusters, Li8 and Li20, is investigated at low temperatures with ab initio path integrals. The static optimized structures, i.e., the minima of the potential energy surface, are characterized by packings of multicenter bonded tetrahedral building blocks featuring short and long Li-Li bonds. Quantum effects at 10 K are found to be induced by zero-point motion, whereas tunneling turns out to be irrelevant. The simulations uncover that these quantum effects destroy the distinction between short and long chemical bonds, while preserving the overall structural shape of the clusters.

AB - The impact of quantum effects and thermal fluctuations on properties of small lithium clusters, Li8 and Li20, is investigated at low temperatures with ab initio path integrals. The static optimized structures, i.e., the minima of the potential energy surface, are characterized by packings of multicenter bonded tetrahedral building blocks featuring short and long Li-Li bonds. Quantum effects at 10 K are found to be induced by zero-point motion, whereas tunneling turns out to be irrelevant. The simulations uncover that these quantum effects destroy the distinction between short and long chemical bonds, while preserving the overall structural shape of the clusters.

UR - http://www.scopus.com/inward/record.url?scp=0000136428&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000136428&partnerID=8YFLogxK

M3 - Article

VL - 111

SP - 5091

EP - 5101

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 11

ER -