CALCULATIONS OF NICKEL BAND-STRUCTURE AND ADSORPTION ON NICKEL THIN-FILMS, USING AN EXTENSION OF THE CNDO FORMALISM

被引：11

作者：

DOVESI, R

PISANI, C

ROETTI, C

机构：

来源：

关键词：

D O I：

10.1016/0039-6028(81)90279-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：482 / 495

页数：14

共 36 条

[1] SPIN-POLARIZED BAND-STRUCTURE CALCULATIONS FOR NI
ANDERSON, JR
PAPACONSTANTOPOULOS, DA
BOYER, LL
SCHIRBER, JE
[J]. PHYSICAL REVIEW B, 1979, 20 (08): : 3172 - 3185
[2] INTERPRETATION OF PHOTOEMISSION SPECTRUM OF CHEMISORBED CARBON-MONOXIDE ON NI (100)
BATRA, IP
BAGUS, PS
[J]. SOLID STATE COMMUNICATIONS, 1975, 16 (09) : 1097 - 1100
[3] ELECTRONIC-ENERGY LEVEL STRUCTURE CALCULATIONS OF CHEMISORBED CO ON NI (100)
BATRA, IP
ROBAUX, O
[J]. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY, 1975, 12 (01): : 242 - 245
[4] MOLECULAR ORBITAL APPROACH TO CHEMISORPTION .2. ATOMIC H, C, N, O, AND F ON GRAPHITE
BENNETT, AJ
MCCARROL.B
MESSMER, RP
[J]. PHYSICAL REVIEW B, 1971, 3 (04): : 1397 - &
[5] CNDO MODEL AND INTERPRETATION OF PHOTOELECTRON-SPECTRUM OF CO CHEMISORBED ON NI
BLYHOLDER, G
[J]. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY, 1974, 11 (05): : 865 - 868
[6] CNDO MO CALCULATIONS FOR HYDROGEN-ATOM ADSORPTION ON NICKEL ATOM CLUSTERS
BLYHOLDER, G
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (08) : 3193 - 3197
[7] SCREENED-EXCHANGE PLUS COULOMB-HOLE CORRELATED HARTREE-FOCK ENERGY-BANDS FOR LIF
BRENER, NE
[J]. PHYSICAL REVIEW B, 1975, 11 (04): : 1600 - 1608
[8] CORRELATED HARTREE-FOCK ENERGY-BANDS FOR DIAMOND
BRENER, NE
[J]. PHYSICAL REVIEW B, 1975, 11 (02): : 929 - 934
[9] SELF-CONSISTENT CALCULATION OF ENERGY-BANDS IN FERROMAGNETIC NICKEL
CALLAWAY, J
WANG, CS
[J]. PHYSICAL REVIEW B, 1973, 7 (03): : 1096 - 1103
[10] DANNAN H, 1968, J APPL PHYS, V39, P669