ENHANCED STABILIZATION OF C-60 CRYSTALS THROUGH DOPING

被引：18

作者：

PEDERSON, MR

JACKSON, KA

BOYER, LL

机构：

[1] Complex Systems Theory Branch, Naval Research Laboratory, Washington

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.45.6919

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

From accurate density-functional-based calculations employing the generalized-gradient approximation, we predict a molecular cohesive energy of 7.25 +/- 0.1 eV per atom for fullerene. To assess prospects for enhanced stabilization of crystalline C60, we have studied interactions between the molecule and encapsulated and interstitial atoms (K, Cl, and Cr). To study these questions we have performed all-electron total-energy calculations on clusters consisting of C60, C60K, C60Cl, and C60Cr8, and (C6H6)2, (C6H6)2Cr, and (C6H6)Cr.

引用

页码：6919 / 6922

页数：4

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