Generating charge densities of fullerenes

被引：15

作者：

Wang, LW ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Lab, NERSC, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW B | 2002年 / 65卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.65.153410

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A simple procedure is presented to generate the occupied electron charge density of an arbitrary fullerene structure. The generated charge density has an error of similar to1% compared to the ab initio self-consistently calculated charge density, and it leads to an error of similar to50 meV for the eigenenergy spectrum and similar to5 meV per atom error for the total energy.

引用

页码：1 / 4

页数：4

共 12 条

[1] All-electron full-potential calculation of the electronic band structure, elastic constants, and equation of state for graphite [J].

Boettger, JC .

PHYSICAL REVIEW B, 1997, 55 (17) :11202-11211

[2] A NEW MOLECULAR MECHANICS COMPUTER-PROGRAM FOR GIANT FULLERENES AND NANOTUBES [J].

BORSTNIK, B ;

LUKMAN, D .

FULLERENE SCIENCE AND TECHNOLOGY, 1994, 2 (04) :357-366

[3] FORMATION OF GENERAL FULLERENES BY THEIR PROJECTION ON A HONEYCOMB LATTICE [J].

FUJITA, M ;

SAITO, R ;

DRESSELHAUS, G ;

DRESSELHAUS, MS .

PHYSICAL REVIEW B, 1992, 45 (23) :13834-13836

[4] THEORY FOR FORCES BETWEEN CLOSED-SHELL ATOMS AND MOLECULES [J].

GORDON, RG ;

KIM, YS .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (06) :3122-&

[5]

Halgren TA, 1996, J COMPUT CHEM, V17, P520, DOI 10.1002/(SICI)1096-987X(199604)17:5/6<520::AID-JCC2>3.0.CO

[6]

2-W

[7] SIMPLIFIED METHOD FOR CALCULATING THE ENERGY OF WEAKLY INTERACTING FRAGMENTS [J].

HARRIS, J .

PHYSICAL REVIEW B, 1985, 31 (04) :1770-1779

[8]

Harris P.J.F., 1999, Carbon Nanotubes and Related Structures, DOI DOI 10.1017/CBO9780511605819

[9] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[10] STRUCTURAL AND ELECTRONIC-PROPERTIES OF BENT CARBON NANOTUBES [J].

LAMBIN, P ;

FONSECA, A ;

VIGNERON, JP ;

NAGY, JB ;

LUCAS, AA .

CHEMICAL PHYSICS LETTERS, 1995, 245 (01) :85-89

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