Small yttrium-carbon and lanthanum-carbon clusters: Rings are most stable

被引：40

作者：

Strout, DL ^{[1
]}

Hall, MB ^{[1
]}

机构：

[1] TEXAS A&M UNIV, DEPT CHEM, COLLEGE STN, TX 77843 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 46期

关键词：

D O I：

10.1021/jp962367p

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：

A theoretical study has been undertaken to determine the energetics of a variety of neutral and cationic isomeric forms of metal clusters MC(x), where M = Y or La and x = 3-6. Included in this study are cyclic molecules and linear molecules, as well as recently-proposed ''kite'' structures. Geometries are optimized by the B3LYP density functional method, and energies are computed with the coupled-cluster method. The major conclusion of this work is that cyclic structures are the most stable, a result which holds for both yttrium and lanthanum and for both cations and neutral molecules.

引用

页码：18007 / 18009

页数：3

共 50 条

[21] THE STRUCTURE OF SMALL CARBON CLUSTERS [J].

VAGER, Z ;

FELDMAN, H ;

KELLA, D ;

MALKIN, E ;

MIKLAZKY, E ;

ZAJFMAN, J ;

NAAMAN, R .

RADIATION EFFECTS AND DEFECTS IN SOLIDS, 1991, 117 (1-3) :33-42

[22] Small and large carbon clusters [J].

Lebedkin, S ;

Monninger, G ;

Kratschmer, W .

MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION C-MOLECULAR MATERIALS, 1996, 7 (1-4) :49-52

[23] THE ISOMERS OF SMALL CARBON CLUSTERS [J].

ZAJFMAN, D ;

KELLA, D ;

HEBER, O ;

MAJER, D ;

FELDMAN, H ;

VAGER, Z ;

NAAMAN, R .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1993, 26 (1-4) :343-345

[24] THE STRUCTURE OF SMALL CARBON CLUSTERS [J].

VAGER, Z ;

FELDMAN, H ;

KELLA, D ;

MALKIN, E ;

MIKLAZKY, E ;

ZAJFMAN, J ;

NAAMAN, R .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1991, 19 (1-4) :413-418

[25] CATALYTIC HYDROGENOLYSIS OF SMALL CARBON RINGS [J].

NEWHAM, J .

CHEMICAL REVIEWS, 1963, 63 (02) :123-&

[26] POLYMERIZATION BY OPENING OF SMALL CARBON RINGS [J].

PINAZZI, CP ;

BROSSE, JC ;

PLEURDEA.A ;

BROSSAS, J ;

LEGEAY, G ;

CATTIAUX, J .

ADVANCES IN CHEMISTRY SERIES, 1973, (129) :141-174

[27] Small rings and amorphous tetrahedral carbon [J].

Schultz, PA ;

Leung, K ;

Stechel, EB .

PHYSICAL REVIEW B, 1999, 59 (02) :733-741

[28] Formation of bicyclic clusters from the monocyclic carbon rings [J].

Schweigert, VA ;

Alexandrov, AL ;

Bedanov, VM ;

Morokov, YN .

MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION C-MOLECULAR MATERIALS, 1996, 8 (1-2) :125-126

[29] Fragmentation of small carbon clusters, a review [J].

Beroff, K. ;

Chabot, M. ;

Mezdari, F. ;

Martinet, G. ;

Tuna, T. ;

Desesquelles, P. ;

Le Padellec, A. ;

Barat, M. .

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2009, 267 (06) :866-871

[30] Fragmentation of small neutral carbon clusters [J].

Diaz-Tendero, S. ;

Sanchez, G. ;

Alcami, M. ;

Martin, F. ;

Hervieux, P.-A. ;

Chabot, M. ;

Martinet, G. ;

Desesquelles, P. ;

Mezdari, F. ;

Wohrer-Beroff, K. ;

Della Negra, S. ;

Hamrita, H. ;

Le Padellec, A. ;

Montagnon, L. .

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2006, 252 (02) :126-132

← 1 2 3 4 5 →