MOLECULAR-DYNAMICS SIMULATIONS OF THE NANOMETER-SCALE MECHANICAL-PROPERTIES OF COMPRESSED BUCKMINSTERFULLERENE

被引：171

作者：

BRENNER, DW

HARRISON, JA

WHITE, CT

COLTON, RJ

机构：

[1] Chemistry Division, Naval Research Laboratory, Washington

来源：

THIN SOLID FILMS | 1991年 / 206卷 / 1-2期

关键词：

D O I：

10.1016/0040-6090(91)90425-W

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Molecular dynamics simulation techniques and an analytic many-body potential function have been used to study a spherical C60 cluster ("Buckminsterfullerene") compressed between graphite planes. We find that the Cluster can reversibly deform under anisotropic compression to a radius (in the direction of compression) that is 1/3 that of the uncompressed cluster. On compression the restoring pressure first rises and then exhibits a distinct drop beginning at a pressure of about 3 GPa. This drop in pressure is a result of a reversible change which occurs when the cluster transforms to a disc-like structure. Further compression results in a rise in pressure with a slope different from the initial compression.

引用

页码：220 / 223

页数：4

共 19 条

[1] CHARACTERIZATION OF THE SOLUBLE ALL-CARBON MOLECULES C60 AND C70 [J].

AJIE, H ;

ALVAREZ, MM ;

ANZ, SJ ;

BECK, RD ;

DIEDERICH, F ;

FOSTIROPOULOS, K ;

HUFFMAN, DR ;

KRATSCHMER, W ;

RUBIN, Y ;

SCHRIVER, KE ;

SENSHARMA, D ;

WHETTEN, RL .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (24) :8630-8633

[2] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].

BERENDSEN, HJC ;

POSTMA, JPM ;

VANGUNSTEREN, WF ;

DINOLA, A ;

HAAK, JR .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690

[3] THE VIBRATIONAL RAMAN-SPECTRA OF PURIFIED SOLID FILMS OF C-60 AND C-70 [J].

BETHUNE, DS ;

MEIJER, G ;

TANG, WC ;

ROSEN, HJ .

CHEMICAL PHYSICS LETTERS, 1990, 174 (3-4) :219-222

[4] EMPIRICAL POTENTIAL FOR HYDROCARBONS FOR USE IN SIMULATING THE CHEMICAL VAPOR-DEPOSITION OF DIAMOND FILMS [J].

BRENNER, DW .

PHYSICAL REVIEW B, 1990, 42 (15) :9458-9471

[5]

BURKERT U, 1982, MOL MECHANICS

[6] PROBING C-60 [J].

CURL, RF ;

SMALLEY, RE .

SCIENCE, 1988, 242 (4881) :1017-1022

[7]

Gear C.W, 1971, NUMERICAL INITIAL VA

[8] EFFICIENT PRODUCTION OF C60 (BUCKMINSTERFULLERENE), C60H36, AND THE SOLVATED BUCKIDE ION [J].

HAUFLER, RE ;

CONCEICAO, J ;

CHIBANTE, LPF ;

CHAI, Y ;

BYRNE, NE ;

FLANAGAN, S ;

HALEY, MM ;

OBRIEN, SC ;

PAN, C ;

XIAO, Z ;

BILLUPS, WE ;

CIUFOLINI, MA ;

HAUGE, RH ;

MARGRAVE, JL ;

WILSON, LJ ;

CURL, RF ;

SMALLEY, RE .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (24) :8634-8636

[9] C-60 HAS ICOSAHEDRAL SYMMETRY [J].

JOHNSON, RD ;

MEIJER, G ;

BETHUNE, DS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (24) :8983-8984

[10] SOLID C-60 - A NEW FORM OF CARBON [J].

KRATSCHMER, W ;

LAMB, LD ;

FOSTIROPOULOS, K ;

HUFFMAN, DR .

NATURE, 1990, 347 (6291) :354-358

← 1 2 →