CALCULATED PROPERTIES OF POLYBENZENE AND HYPERDIAMOND

被引：27

作者：

BYLANDER, DM

KLEINMAN, L

机构：

[1] Department of Physics, University of Texas, Austin

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.47.10967

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab initio pseudopotential calculations have been performed on two predicted metastable phases of carbon, C24 or polybenzene, and (C28)2 or hyperdiamond. We report cohesive energies, lattice constants, bond lengths and angles, bulk moduli, and energy gaps.

引用

页码：10967 / 10969

页数：3

共 11 条

[1] ADAMS GB, 1993, MATER RES SOC S P, V270, P103
[2] SELF-CONSISTENT CALCULATIONS OF THE ENERGY-BANDS AND BONDING PROPERTIES OF B-12(C-3)
BYLANDER, DM
KLEINMAN, L
LEE, S
[J]. PHYSICAL REVIEW B, 1990, 42 (02): : 1394 - 1403
[3] FEISER LF, 1992, ORGANIC EXPT, P422
[4] URANIUM STABILIZATION OF C28 - A TETRAVALENT FULLERENE
GUO, T
DIENER, MD
CHAI, Y
ALFORD, MJ
HAUFLER, RE
MCCLURE, SM
OHNO, T
WEAVER, JH
SCUSERIA, GE
SMALLEY, RE
[J]. SCIENCE, 1992, 257 (5077) : 1661 - 1664
[5] EFFICACIOUS FORM FOR MODEL PSEUDOPOTENTIALS
KLEINMAN, L
BYLANDER, DM
[J]. PHYSICAL REVIEW LETTERS, 1982, 48 (20) : 1425 - 1428
[6] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[7] ENERGETICS OF NEGATIVELY CURVED GRAPHITIC CARBON
LENOSKY, T
GONZE, X
TETER, M
ELSER, V
[J]. NATURE, 1992, 355 (6358) : 333 - 335
[8] DIAMOND FROM GRAPHITE
MACKAY, AL
TERRONES, H
[J]. NATURE, 1991, 352 (6338) : 762 - 762
[9] PREDICTED NEW LOW-ENERGY FORMS OF CARBON
OKEEFFE, M
ADAMS, GB
SANKEY, OF
[J]. PHYSICAL REVIEW LETTERS, 1992, 68 (15) : 2325 - 2328
[10] OPTIMIZED PSEUDOPOTENTIALS
RAPPE, AM
RABE, KM
KAXIRAS, E
JOANNOPOULOS, JD
[J]. PHYSICAL REVIEW B, 1990, 41 (02): : 1227 - 1230

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