MOLECULAR-DYNAMICS INVESTIGATION OF ALKALI-METAL-DOPED FULLERITES

被引：17

作者：

CHENG, AL

KLEIN, ML

机构：

[1] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19104

[2] UNIV PENN,RES STRUCT MATTER LAB,PHILADELPHIA,PA 19104

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 24期

关键词：

D O I：

10.1021/j100177a004

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：

Classical constant-pressure molecular dynamics calculations have been used to help rationalize the observed properties of both pure C60 and alkali-metal-doped fullerites KxC60. An intermolecular potential based on atom-atom interactions and complete charge transfer from K to C60 yields lattice constants for C60 and K6C60 in excellent agreement with experiment. The nature of the structural change that accompanies the alkali-metal-doping is discussed.

引用

页码：9622 / 9625

页数：4

共 28 条

[1]

ANDREONI W, PREPRINT

[2]

[Anonymous], 1974, INTERACTION GASES SO

[3] ELECTRONIC STATES AND PHASES OF KXC60 FROM PHOTOEMISSION AND X-RAY ABSORPTION-SPECTROSCOPY [J].

CHEN, CT ;

TJENG, LH ;

RUDOLF, P ;

MEIGS, G ;

ROWE, JE ;

CHEN, J ;

MCCAULEY, JP ;

SMITH, AB ;

MCGHIE, AR ;

ROMANOW, WJ ;

PLUMMER, EW .

NATURE, 1991, 352 (6336) :603-605

[4] MOLECULAR-DYNAMICS SIMULATIONS OF SOLID BUCKMINSTERFULLERENES [J].

CHENG, AL ;

KLEIN, ML .

JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (18) :6750-6751

[5] EFFECTS OF PRESSURE AND STRESS ON C60 FULLERITE TO 20 GPA [J].

DUCLOS, SJ ;

BRISTER, K ;

HADDON, RC ;

KORTAN, AR ;

THIEL, FA .

NATURE, 1991, 351 (6325) :380-382

[6] ELECTRONIC-STRUCTURE OF CRYSTALLINE K6C60 [J].

ERWIN, SC ;

PEDERSON, MR .

PHYSICAL REVIEW LETTERS, 1991, 67 (12) :1610-1613

[7] ANION ORDERING IN ALKALI CYANIDE CRYSTALS [J].

FERRARIO, M ;

MCDONALD, IR ;

KLEIN, ML .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (07) :3975-3985

[8] ELECTRONIC AND VIBRATIONAL PROPERTIES OF C60 AT FINITE TEMPERATURE FROM ABINITIO MOLECULAR-DYNAMICS [J].

FEUSTON, BP ;

ANDREONI, W ;

PARRINELLO, M ;

CLEMENTI, E .

PHYSICAL REVIEW B, 1991, 44 (08) :4056-4059

[9] COMPRESSIBILITY OF SOLID C60 [J].

FISCHER, JE ;

HEINEY, PA ;

MCGHIE, AR ;

ROMANOW, WJ ;

DENENSTEIN, AM ;

MCCAULEY, JP ;

SMITH, AB .

SCIENCE, 1991, 252 (5010) :1288-1290

[10]

GIRIFALCO LA, IN PRESS J PHYS CHEM

← 1 2 3 →