THE ELECTRON-DISTRIBUTION IN DIAMOND - A COMPARISON BETWEEN EXPERIMENT AND THEORY

被引：37
作者：
SPACKMAN, MA
机构：
来源：
ACTA CRYSTALLOGRAPHICA SECTION A | 1991年 / 47卷
关键词：
D O I：
10.1107/S0108767391001447
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Deformation and valence electron densities in diamond are derived via Fourier summation and pseudoatom multipole refinement of the recently reported structure factors derived from X-ray Pendellosung beats [Takama, Tsuchiya, Kobayashi & Sato (1990). Acta Cryst. A46, 514-517]. The results are significantly different from those reported previously and are generally in excellent agreement with theoretical calculations.
引用
收藏
页码：420 / 427
页数：8
相关论文
共 61 条
[1]   ELECTRON-DISTRIBUTION IN SILICON .1. EXPERIMENT [J].
ALDRED, PJE ;
HART, M .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1973, 332 (1589) :223-+
[2]  
[Anonymous], 1966, XRAY DETERMINATION E
[3]   STRUCTURAL-ENERGY CALCULATIONS BASED ON NORM-CONSERVING PSEUDOPOTENTIALS AND LOCALIZED GAUSSIAN-ORBITALS [J].
BACHELET, GB ;
GREENSIDE, HS ;
BARAFF, GA ;
SCHLUTER, M .
PHYSICAL REVIEW B, 1981, 24 (08) :4745-4752
[4]  
Brill R, 1939, ANN PHYS-BERLIN, V34, P393
[5]  
BRILL R, 1959, Z ELEKTROCHEM, V63, P1088
[6]   THE COVALENT BOND IN DIAMOND AND THE X-RAY SCATTERING FACTOR OF COVALENT-BONDED CARBON [J].
BRILL, R .
ACTA CRYSTALLOGRAPHICA, 1950, 3 (05) :333-337
[7]  
BRILL R, 1960, ACTA CRYSTALLOGR, V613, P275
[8]   AN ELECTRON-DENSITY STUDY OF GERMANIUM - EVALUATION OF THE AVAILABLE EXPERIMENTAL-DATA [J].
BROWN, AS ;
SPACKMAN, MA .
ACTA CRYSTALLOGRAPHICA SECTION A, 1990, 46 :381-387
[9]   A MODEL STUDY OF THE KAPPA-REFINEMENT PROCEDURE FOR FITTING VALENCE ELECTRON-DENSITIES [J].
BROWN, AS ;
SPACKMAN, MA .
ACTA CRYSTALLOGRAPHICA SECTION A, 1991, 47 :21-29
[10]   DENSITY OF THE BONDING ELECTRONS IN DIAMOND [J].
CARPENTER, GB .
JOURNAL OF CHEMICAL PHYSICS, 1960, 33 (01) :300-301
1234567