|Table of Contents|

Studies on Clusters (X2InN3)n(n=1-3;X=F,Cl,Br,I) with Density Functional Theory

《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

Issue:
2010年02期
Page:
207-212
Research Field:
Publishing date:

Info

Title:
Studies on Clusters (X2InN3)n(n=1-3;X=F,Cl,Br,I) with Density Functional Theory
Author(s):
XIA Qi-ying 12MA Deng-xue1
1.School of Chemical Engineering,NUST,Nanjing 210094,China;2.School of Chemistry and Chemical Engineering,Linyi Normal University,Linyi 276005,China
Keywords:
clusters density functional theory geometric configurations electronic structures effect of substituents thermodynamic properties
PACS:
O641.1
DOI:
-
Abstract:
The geometric configurations,electronic structures and thermodynamic properties of polymerizations are studied at the B3LYP/Lanl2dz level of density functional theory(DFT).The effect of substituents on the above properties is discussed.The calculated results show that the optimized dimer(X2InN3)2 and trimer(X2InN3)3(X=F,Cl,Br,I) all possess cyclic structure formed by In atoms bridged by the α-nitrogen of the azide groups.Halogen X substitution largely affects the bond lengths,bond angles,and charge distributions on the atoms near the substitution positions.From the calculation of the energy gap ΔEgap and the oligomerization enthalpies ΔH0,it is indicated that the stability order is as follows:(F2InN3)n>(Cl2InN3)n>(Br2InN3)n>(I2InN3)n(n=1-3).The Gibbs energies ΔG0 of the oligomerizations at 298.2 K are negative,which indicates the oligomerization can occur spontaneously.The change rule of the properties of the clusters with the increase of the oligomerization degree n is discovered.

References:

[S trite S, M orkocH. GaN, AlN, and InN: a review [ J]. J Vac Sci Techol B, 1992, 10( 4): 1237- 1266.
[2] Bhuiyan A G, Hashmi o to A, Yam amo to A. Ind ium n-i tride ( InN ): a rev iew on grow th, characterization, and properties[ J]. JApp Phys, 2003, 94 ( 5): 2779- 2808. [ 3 ] M cm urran J, Da i D, Ba lasubram an ian K, et a.l H 2GaN3 and derivatives: A fac ile m ethod to ga llium nitride[ J]. Inorg Chem, 1998, 37: 6638- 6644.
[4] M cMurran J, ToddM, Kouve tak is J. Low tem pera ture inorgan ic chem ical vapo r deposition o f he teroepitax ial GaN [ J]. App l Phys Lett, 1996, 69: 203- 205.
[5] M cm urran J, Kouv etak is J, Nesting D C, et a.l Form ation of a te tram eric, cyc looctane- like, a zidochlorogallane, [ HC lGaN3 ] 4, and related azidoga llanes. Exotherm ic s ing le-source precursors to GaN nanostructures 211 ?? 南京理工大学学报(自然科学版) 第34卷第2期 [ J]. J Am Chem Soc, 1998, 120: 5233- 5237.
[6] Kouve tak is J, M cMurran J, S teffek C, et a.l Synthesis of new azidoalanes w ith he terocyclic m o lecu la r structures[ J]. Ma in GroupM et Chem, 2001, 24: 77- 84.
[7] Kouve tak is J, M cMurran J, S teffek C, et a.l Synthesis and structures o f heterocyclic azidog allanes [ ( CH3 ) C lGaN3 ] 4 and [ ( CH3 ) BrGaN3 ] 3 en route to [ ( CH3 ) HGaN3 ] x: An inorgan ic precurso r to GaN [ J]. Inorg Chem, 2000, 39: 3805- 3809.
[8] S teffek C, M cM urran J, Pleune B, et a.l Synthesis o f C l2 InN3, B r2 InN3, and related adducts [ J ]. Inorg Chem, 2000, 39: 1615- 1617.
[9] M?? ller J, Dehn ickeK. Darstellung, e igenschaften und schw inungsspekren von d ia lkylm eta l-l aziden der elem ente a lum in ium, gallium, indium und tha llium [ J]. J Organome tal Chem, 1968, 12: 37- 47.
[10] F ischer R A, Sussek H, M iehrA, e t a.l O rgano ind-i um azides: new precursors to indium n itride[ J]. J Organom e t Chem, 1997, 548: 73- 82.
[11] Fr ischM J, Trucks GW, Sch lege lH B, et a .l Gaussian 98( Rev ision A. 7) [ Z]. Pittsburgh PA: Gauss ian, Inc, 1998.
[12] X ia Q Y, X iaoH M, Ju X H, et a.l A density functiona l theory study of the structures and properties o f ( H2A lN3 ) n ( n= 1 to 4) clusters[ J]. J Phys Chem A, 2004, 108: 2780- 2786.
[13] X ia Q Y, X iaoH M, Ju X H, et a.l A density functiona l theory study of the structures and properties o f ( H2GaN3 ) n ( n = 1 to 4) clusters[ J]. In t J Quantum Chem, 2004, 100: 301- 308.

Memo

Memo:
-
Last Update: 2010-04-30