Name:		Xin Lu
	Address:		Room 236, Chemistry Building, Department of Chemistry, Xiamen University, Xiamen, China, 361005
	Tel:		0592-2181600
	Fax:		0592-2183047
	E-mail:		xinlu@xmu.edu.cn
	Research group:		http://pcss.xmu.edu.cn/old/users/xlu

EDUCATION AND RESEARCH EXPERIENCE

• Bachelor Degree, Department of Chemistry, Xiamen University (1990)
• M.S Degree, Department of Chemistry, Xiamen University (1993)
• Ph. D Degree, Department of Chemistry, Xiamen University (1996)
• Emerson Center Visiting Fellow, Emory University, USA (1999-2000)
• Visiting Associate Professor, Institute of Molecular Science, Japan (2006)
• Berkeley Scholar, University of California at Berkeley, USA (2007-2008)

RESEARCH INTERESTS

Theoretical and Computational Chemistry----Theoretical Modeling of Processes on Solid Surfaces, Electronic Structures and Related Properties of Clusters and Nano-Structured Systems, Theoretical Simulation of Complex Organic Reactions.

HONORS AND AWARDS

• Distinguished Young Scholar Award, NSFC (2004)
• Young Chemists awards, Chinese Chemical Society (2000)
• National Prize (second class) of Natural Science (2006)

REPRESENTATIVE PUBLICATIONS

1. Dinitrogen-ligated triaurum cation, aurodiazenylium, auronitrenium, auroammonia and auroammonium, Angew. Chem. Int. Ed., 2011, 50, 2166–2170.
2. Experimental and theoretical evidence of aromatic behavior in heterobenzene-like molecules having metal–metal multiple bonds, Chem. Eur. J., 2011, 17, 10288–10296.
3. NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C2n (2n=68, 78 and 80), Phys. Chem. Chem. Phys., 2010, 12, 12442–12449.
4. Chlorofullerenes featuring triple sequentially fused pentagons, Nat. Chem., 2010, 2, 269–273.
5. Homoconjugation/homoaromaticity in main group inorganic molecules, J. Am. Chem. Soc., 2009, 131, 9789–9799.
6. Dimetallofullerene U2@C60 Has a U-U multiple bond consisting of sixfold one-electron- two-center bonds, J. Am. Chem. Soc., 2007, 129, 2171–2177.
7. Pericyclic transition-state-like aromaticity in the inorganic ions Se2I42+ and S2O42-, Inorg. Chem., 2006, 45, 2457–2460.
8. Are the stone-wales defects always more reactive than perfect sites in the sidewalls of single-wall carbon nanotubes? J. Am. Chem. Soc., 2005, 127, 20–21.
9. Curved ?-conjugation and the related chemistry of small fullerenes ( <C60) and single- walled carbon nanotubes, Chem. Rev., 2005, 105, 3643–3696.
10. Reactions of some [C,N,O]-containing molecules with silicon surfaces: experimental and theoretical studies, Int. Rev. Phys. Chem., 2002, 21, 137–184.

Recent Research Results

Electronic Rules for Clusters: The Chemical bonding and electronic rules pertaining clusters are of long-lasting interest to theoreticians. Recently, we have conducted theoretical investigations to understand the electronic structures and electronic rules within several types of clusters that are disclosed experimentally by our colleagues.

1. Ligand-assisted gold-hydrogen analogy within Au/N and Au/C/O clusters. The concept of gold-hydrogen analogy has been extensively exploited in synthetic chemistry with the exclusive use of phosphine-ligated gold synthon (AuPR3). Our first principle ab initio calculations disclosed a N2-assisted gold-hydrogen analogy, i.e., the isolobal analogy between [AuN2]+ and [H]+, underlies the remarkable chemical stability of a series of abundant Au/N binary cations ([AuN4]+, [AunN2n+1]+ (n=2-4) and [Au3N6]+) produced by laser vaporization (Angew. Chem. Int. Chem., 2011, 50, 2166). These clusters can be regarded as N2-ligated auroammonia, auroammonium and ?-aromatic [Au3]+ cluster. Further theoretical investigations revealed that these clusters can be building blocks of larger Au/N binary clusters. Such a dinitrogen-assisted gold-hydrogen analogy with involvement of a [AuN2]+ synthon and the relatively inert N2 ligand opens a new way for exploring the chemistry of gold by means of either gas-phase dry chemistry or bench chemistry. Further theoretical and experimental investigations are underway to see if the widely used ligand, CO, can assist such type of Au-H analogy.
2. Aromatic Behavior in Heterobenzene-like Molecules having Metal–Metal Multiple Bonds. Binding two quadruply bonded dimolybdenum units [Mo2(DAniF)3]+ (DAniF = N, N'-di-p-anisylformamidinate) with two chalcogen atoms generated two molecules having a central core composed of a cyclic six-membered [Mo2]2(μ-EH)2 species, within which the dimetal units have a ?2?4?1 electronic configuration. We showed theoretically that the [Mo2]2(μ-E)2 units are aromatic due to unusual d?(Mo2)?p?(E) ? conjugation. The cyclic ? conjugation of the central moiety involves a total of six electrons with 2e from ? (Mo2) and 4e from p? (E) orbitals, conforming to Hückel’s rule when electrons in the MOs with δ character are considered part of the delocalized system (Chem. Eur. J. 2011, 17, 10288). This finding inspires us to explore theoretically more potentially aromatic ring compounds that contain metal-metal multiple bonds.