吕鑫
固体表面及相关纳米结构体系的理论化学
个性化签名
- 姓名:吕鑫
- 目前身份:
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- 学位:
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学术头衔:
博士生导师
- 职称:-
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学科领域:
有机化学
- 研究兴趣:固体表面及相关纳米结构体系的理论化学
博士,1969年3月生。现任厦门大学化学系教授,博士生导师,固体表面物理化学国家重点实验室研究员。1996年7月毕业于厦门大学化学系物理化学获博士学位后留校任教;2000年12月被聘为副研究员;2002年12月选优任研究员。1999--2000年间为美国Emory University Emerson科学计算中心Visiting Fellow。现主持国家自然科学基金青年基金项目、霍英东教育基金会高校青年教师基金项目、教育部高校博士点专项科研基金, 福建省自然科学基金等科研项目各一项;还参加了包括国家自然科学基金 “九五”重大项目子课题以及科技部“973”项目子课题在内的多项国家级科研课题的研究工作;为国家自然科学基金委首批创新研究群体之一的厦门大学“物理化学创新研究群体”的骨干成员。主要研究兴趣为固体表面及相关纳米结构体系的理论化学。近五年来,共发表研究论文70余篇,其中60余篇为SCI收录,包括发表在Science等影响因子大于6的论文5篇,应邀为国际学术出版机构撰写综述性论文2篇。近五年论文被他人引用总计170余次。现为包括J. Am. Chem. Soc.和J. Phys. Chem.在内的多种国际学术刊物的通讯评阅人。2000年获中国化学会“青年化学奖”, 2003年获厦门大学“南强奖”(个人一等),2004年入选福建省“百千万人才工程”,同年申报国家自然科学“杰出青年科学基金”并已通过答辩。
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380
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成果数
10
【期刊论文】Capturing the Labile Fullerene[50] as C50Cl10
吕鑫, Su-Yuan Xie, * Fei Gao, Xin Lu, Rong-Bin Huang, Chun-Ru Wang, Xu Zhang, Mai-Li Liu, Shun-Liu Deng, Lan-Sun Zheng
SCIENCE VOL 304 30 APRIL 2004,-0001,():
-1年11月30日
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吕鑫, Xin Lu, * Feng Tian, Nanqin Wang, and Qianer Zhang
Org. Lett., Vol. 4, No. 24,2002,-0001,():
-1年11月30日
The viability of the Diels-Alder (DA) cycloaddition of conjugated dienes onto the sidewalls of single-wall carbon nanotubes is assessed by means of a two-layered ONIOM(B3LYP/6-31G*: AM1) approach. Whereas the DA reaction of 1,3-butadiene on the sidewall of an armchair (5,5) nanotube is found to be unfavorable, the cycloaddition of quinodimethane is predicted to be viable due to the aromaticity stabilization at the corresponding transition states and products.
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吕鑫, Xin Lu, * Feng Tian, Yabing Feng, Xin Xu, Nanqin Wang, and Qianer Zhang
Nano Lett., Vol. 2, No.11, 2002,-0001,():
-1年11月30日
By means of a two-layered ONIOM (B3LYP/LANL2DZ:UFF) approach, we predicted the viable oxidation of the sidewalls of single-wall carbon nanotubes by transition metal oxide (OsO4), which gives rise to osmate ester adducts on the nanotube sidewall. We believe that the as-formed osmate ester adducts can be a good starting point for further functionalization, hence, introducing high flexibility to carbon nanotubes for further manipulations for various potential applications.
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吕鑫, Xin Lu, * Mengping Zhu, Xinlan Wang, and Qianer Zhang
J. Phys. Chem. B 2004, 108, 4478-4484,-0001,():
-1年11月30日
Formation of a bilayer or a multilayer organic thin film on semiconductor surfaces is promising for the manufacture of new-generation microelectronic/nanoelectronic materials. A prerequisite for realization of such a goal is the formation of monolayer organic thin films with reactive functional groups exposed as a template for further chemical manipulations. We report herein a theoretical prediction that attachments of diacetylenes on Si(100)-2
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【期刊论文】Can the Sidewalls of Single-Wall Carbon Nanotubes Be Ozonized?
吕鑫, Xin Lu, * Liling Zhang, Xin Xu, Nanqin Wang, and Qianer Zhang
J. Phys. Chem. B 2002, 106, 2136-2139,-0001,():
-1年11月30日
Ozonization of the sidewalls of single-wall carbon nanotubes (SWNT) has been investigated by means of 2-layered ONIOM(B3LYP/6-31G*: AM1) calculations. The theoretical calculations reveal that the 1,3-dipolar cycloaddition (1,3-DC) of ozone (O3) onto the sidewalls of a (5,5) carbon nanotube is site-selective and facile with a small activation barrier of 1.4 kcal/mol. The desorption of ozone from the thus-formed ozonide was found to be favorable over the decomposition process that gives rise to epoxy adduct and O2 upon thermal activation. This work implies the possibility of functionalizing the sidewalls of SWNTs by means of 1,3- dipolar cycloadditions of 1,3-dipolar molecules.
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【期刊论文】Chemisorption of CO at Strongly Basic Sites of MgO Solid: A Theoretical Study
吕鑫, Xin Lu, * Xin Xu, Nanqin Wang, and Qianer Zhang
J. Phys. Chem. B 2000, 104, 10024-10031,-0001,():
-1年11月30日
The hybrid B3LYP density functional method together with cluster models have been used to explore the adsorption and adsorption-induced dimerization and trimerization of CO over the low-coordinated oxygen anions of MgO solid. The calculations reveal the following: (i) monomeric, dimeric, and trimeric adsorptions on the low-coordinated anions lead to the formation of anionic surface species CmOm+1 2- (m=1-3); (ii) dioxoketene ion C2O3 2- which has a strong CdC bond can be formed at O3C site, whereas at O4C site the formation of triplet trans-C2O3 2- adspecies is thermodynamically favorable over the formation of singlet C2O3 2- adspecies which has a weak C-C bond; (iii) The C3O4 2- surface species does have a ketenic group, i.e., O=C=C<, and shows substantial stability. The calculated energetics suggests that the dimeric adspecies are unlikely to be stable adspecies, but may be the intermediates for the formation of higher oligomeric adspecies of CO. The calculated IR frequencies of CmOm+1 2- (m=1-3) surface complexes have been compared with the experimental IR spectra.
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吕鑫, Xin Lu, * Xinlan Wang, Qinghong Yuan, and Qianer Zhang
J. AM. CHEM. SOC. 2003, 125, 7923-7929,-0001,():
-1年11月30日
The cycloaddition chemistry of several representative unsaturated hydrocarbons (1,3-butadiene, benzene, ethylene, and acetylene) and a heterocyclic aromatic (thiophene) on a Si(111)-7
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【期刊论文】Diradical Mechanism for the [2+2] Cycloaddition of Ethylene on Si(100) Surface
吕鑫, Xin Lu*
J. AM. CHEM. SOC. 2003, 125, 6384-6385,-0001,():
-1年11月30日
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吕鑫, Xin Lu, * Feng Tian, Xin Xu, Nanqin Wang, and Qianer Zhang
J. AM. CHEM. SOC. 2003, 125, 10459-10464,-0001,():
-1年11月30日
The viability of 1, 3-dipolar cycloadditions of a series of 1, 3-dipolar molecules (azomethine ylide, ozone, nitrone, nitrile imine, nitrile ylide, nitrile oxide, diazomethane, and methyl azide) onto the sidewalls of carbon nanotubes has been assessed theoretically by means of a two-layered ONIOM approach. The theoretical calculations predict the following: (i) other than the 18-valence-electron azomethine ylide and ozone, the 16-valence-electron nitrile ylide and nitrile imine are the best candidates for experimentalists to try; (ii) upon 1, 3-dipolar cycloaddition, a 1,3-diople molecule is di-
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吕鑫, XIN LU† and M.C. LIN‡
Int. Reviews in Physical Chemistry, 2002 Vol. 21, No.1, 137-184,-0001,():
-1年11月30日
Mechanistic understanding of the reactions of small molecules containing C, N and O with Si surfaces is not only fundamentally interesting but also practically important to the development of SiC, SiN, SiO, SiCN and diamond thin films. This article reviews the recent experimental and theoretical work on the reactions of a dozen of [C,N,O]-containing molecules with single-crystal surfaces of Si, including N precursors (ammonia (NH3), hydrazine (N2H4) and hydrazoic acid (HN3)), CO-containing molecules (carbon monoxide (CO), formaldehyde (CH2O), acetaldehyde (CH3CHO), formic acid (HCOOH), methanol (CH3OH) and ketene (CH2CO)), CN-containing molecules (hydrogen cyanide (HCN), cyanogen (C2N2), acetonitrile (CH3CN) and methylhydrazine (CH3N2H3)), a CNO-containing molecule (formamide (NH2CHO)) and some aromatic heterocyclic compounds (pyrrole (C4H5N), thiophene (C4H4S), furan (C4H4O), pyridine (C5H5N), pyrazine (C4H4N2) and s-triazine (C3H3N3)).
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