Guest displacement in silicon clathrates -: art. no. 035208

被引：33

作者：

Tournus, F ^{[1
]}

Masenelli, B

Mélinon, P

Connétable, D

Blase, X

Flank, AM

Lagarde, P

Cros, C

Pouchard, M

机构：

[1] Univ Lyon 1, Lab Phys Mat Condensee & Nanostruct, F-69622 Villeurbanne, France

[2] Ctr Univ Paris Sud, LURE, F-91898 Orsay, France

[3] Univ Bordeaux 1, Inst Chim Mat Condensee Bordeaux, F-33608 Pessac, France

来源：

PHYSICAL REVIEW B | 2004年 / 69卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.69.035208

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study both theoretically and experimentally the structure of the doped silicon clathrate II NaxSi34. We find that contrary to published works, the sodium atoms do not retain the T-d symmetry inside the Si-28 cages and move about 1 A away from the center of the cage. This displacement, in conjunction with that of a sodium atom in an adjacent Si-28 cage, leads to a "dimerization" of sodium atoms. As a consequence, Rietveld refinements of x-ray diffraction spectra and transport, vibrational, and electronic properties must be revisited.

引用

页数：6

共 42 条

[1] Freedom and constraints of a metal atom encapsulated in fullerene cages [J].

Andreoni, W ;

Curioni, A .

PHYSICAL REVIEW LETTERS, 1996, 77 (05) :834-837

[2] Real-space multiple-scattering calculation and interpretation of x-ray-absorption near-edge structure [J].

Ankudinov, AL ;

Ravel, B ;

Rehr, JJ ;

Conradson, SD .

PHYSICAL REVIEW B, 1998, 58 (12) :7565-7576

[3] Quasiparticle band structure and screening in silicon and carbon clathrates [J].

Blase, X .

PHYSICAL REVIEW B, 2003, 67 (03)

[4] Peierls or Jahn-Teller effect in endohedrally doped silicon clathrates:: An EXAFS study [J].

Brunet, F ;

Mélinon, P ;

San Miguel, A ;

Kéghélian, P ;

Perez, A ;

Flank, AM ;

Reny, E ;

Cros, C ;

Pouchard, M .

PHYSICAL REVIEW B, 2000, 61 (24) :16550-16560

[5] Tailoring band gap and hardness by intercalation:: An ab initio study of I8@Si-46 and related doped clathrates -: art. no. 206405 [J].

Connétable, D ;

Timoshevskii, V ;

Artacho, E ;

Blase, X .

PHYSICAL REVIEW LETTERS, 2001, 87 (20) :206405-1

[6]

CROS C, 1965, CR HEBD ACAD SCI, V260, P4764

[7]

CROS C, 1968, B SOC CHIM FR, V7, P2637

[8]

Cros C., 1970, J SOLID STATE CHEM, V2, P570, DOI [DOI 10.1016/0022-4596(70)90053-8, 10.1016/0022-4596(70)90053-8]

[9] THEORETICAL INVESTIGATION OF ALKALI-METAL DOPING IN SI CLATHRATES [J].

DEMKOV, AA ;

SANKEY, OF ;

SCHMIDT, KE ;

ADAMS, GB ;

OKEEFFE, M .

PHYSICAL REVIEW B, 1994, 50 (23) :17001-17008

[10] Chemical trends of the rattling phonon modes in alloyed germanium clathrates [J].

Dong, JJ ;

Sankey, OF ;

Ramachandran, GK ;

McMillan, PF .

JOURNAL OF APPLIED PHYSICS, 2000, 87 (11) :7726-7734

← 1 2 3 4 5 →