Fluctuations and bonding in lithium clusters

被引：41

作者：

Rousseau, R ^{[1
]}

Marx, D ^{[1
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

来源：

PHYSICAL REVIEW LETTERS | 1998年 / 80卷 / 12期

关键词：

D O I：

10.1103/PhysRevLett.80.2574

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Structures and bonding of the Li-8 and Li-20 clusters are investigated with path integral simulations combined with electronic structure calculations. The zero-point motion of the nuclei leads to quantum fluctuations corresponding to about 100 K thermal excitations. This destroys the distinction between long and short bonds which is a characteristic feature of the optimized static structures, but does not induce a qualitative change in the duster structures or their electronic properties.

引用

页码：2574 / 2577

页数：4

共 55 条

[41] ISOTOPE EFFECT ON THE MELTING OF PARA-HYDROGEN AND ORTHO-DEUTERIUM CLUSTERS [J].

SCHARF, D ;

MARTYNA, GJ ;

KLEIN, ML .

CHEMICAL PHYSICS LETTERS, 1992, 197 (03) :231-235

[42] Experimental determination of the melting point and heat capacity for a free cluster of 139 sodium atoms [J].

Schmidt, M ;

Kusche, R ;

Kronmuller, W ;

vonIssendorff, B ;

Haberland, H .

PHYSICAL REVIEW LETTERS, 1997, 79 (01) :99-102

[43] CLASSIFICATION OF CHEMICAL-BONDS BASED ON TOPOLOGICAL ANALYSIS OF ELECTRON LOCALIZATION FUNCTIONS [J].

SILVI, B ;

SAVIN, A .

NATURE, 1994, 371 (6499) :683-686

[44] SUPERFLUIDITY IN CLUSTERS OF P-H2 MOLECULES [J].

SINDZINGRE, P ;

CEPERLEY, DM ;

KLEIN, ML .

PHYSICAL REVIEW LETTERS, 1991, 67 (14) :1871-1874

[45] PATH-INTEGRAL MONTE-CARLO STUDY OF LOW-TEMPERATURE HE-4 CLUSTERS [J].

SINDZINGRE, P ;

KLEIN, ML ;

CEPERLEY, DM .

PHYSICAL REVIEW LETTERS, 1989, 63 (15) :1601-1604

[46] Proton-induced plasticity in hydrogen clusters [J].

Stich, I ;

Marx, D ;

Parrinello, H ;

Terakura, K .

PHYSICAL REVIEW LETTERS, 1997, 78 (19) :3669-3672

[47] Protonated hydrogen clusters [J].

Stich, I ;

Marx, D ;

Parrinello, M ;

Terakura, K .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (22) :9482-9492

[48] LOCALIZED-ORBITAL HARTREE-FOCK DESCRIPTION OF ALKALI-METAL CLUSTERS [J].

SUGINO, O ;

KAMIMURA, H .

PHYSICAL REVIEW LETTERS, 1990, 65 (21) :2696-2699

[49] PACKING TRANSITIONS IN NANOSIZED LI CLUSTERS [J].

SUNG, MW ;

KAWAI, R ;

WEARE, JH .

PHYSICAL REVIEW LETTERS, 1994, 73 (26) :3552-3555

[50] EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS [J].

TROULLIER, N ;

MARTINS, JL .

PHYSICAL REVIEW B, 1991, 43 (03) :1993-2006

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