QUANTUM-MECHANICAL CALCULATIONS OF STOICHIOMETRIC MGO CLUSTERS

被引:0
作者
RECIO, JM
AYUELA, A
PANDEY, R
KUNZ, AB
机构
[1] UNIV VALLADOLID,DEPT FIS TEOR,VALLADOLID,SPAIN
[2] MICHIGAN TECHNOL UNIV,DEPT PHYS,HOUGHTON,MI 49931
来源
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1993年 / 26卷
关键词
D O I
暂无
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
In this paper, we report the results of ab initio molecular orbital calculations on cube-like (MgO)n clusters (n=1-13). We determine the relative stability of the clusters by analyzing binding energies and dissociation energies involved in the evaporation of a neutral MgO monomer. The calculated magic numbers are in very good agreement with the abundance maxima observed in the mass spectra. We also explore the size-dependence of structural, energetic and electronic properties of the clusters, finding different rates to reach the corresponding bulk limit.
引用
收藏
页码:S237 / S239
页数:3
相关论文
共 16 条
[1]   ELECTRONIC-STRUCTURE AND STABILITY OF DIFFERENT CRYSTAL PHASES OF MAGNESIUM-OXIDE [J].
CAUSA, M ;
DOVESI, R ;
PISANI, C ;
ROETTI, C .
PHYSICAL REVIEW B, 1986, 33 (02) :1308-1316
[2]   THE ROLE OF CLUSTER ION STRUCTURE IN REACTIVITY AND COLLISION-INDUCED DISSOCIATION - APPLICATION TO COBALT OXYGEN CLUSTER IONS IN THE GAS-PHASE [J].
FREAS, RB ;
DUNLAP, BI ;
WAITE, BA ;
CAMPANA, JE .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (03) :1276-1288
[3]  
GAFFNEY S, 1969, J CHEM PHYS, V51, P1088
[4]  
GRIMES R, UNPUB
[5]  
Huber K P, 1979, MOL SPECTRA MOL STRU
[6]   MASS-SPECTRA OF CA-O AND BA-O CLUSTERS [J].
MARTIN, TP ;
BERGMANN, T .
JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (11) :6664-6667
[7]   THERMOCHEMICAL PROPERTIES OF GAS-PHASE MGOH AND MGO DETERMINED BY FOURIER-TRANSFORM MASS-SPECTROMETRY [J].
OPERTI, L ;
TEWS, EC ;
MACMAHON, TJ ;
FREISER, BS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (26) :9152-9156
[8]  
RECIO J, UNPUB
[9]   X-RAY DETERMINATION OF ELECTRON-DENSITY DISTRIBUTIONS IN OXIDES, MGO, MNO, C0O, AND NIO, AND ATOMIC SCATTERING FACTORS OF THEIR CONSTITUENT ATOMS [J].
SASAKI, S ;
FUJINO, K ;
TAKEUCHI, Y .
PROCEEDINGS OF THE JAPAN ACADEMY SERIES B-PHYSICAL AND BIOLOGICAL SCIENCES, 1979, 55 (02) :43-48
[10]   OPTICAL AND CHEMICAL STUDIES OF II-VI COMPOUND CLUSTERS [J].
SAUNDERS, WA .
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1989, 12 (1-4) :601-603